bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine

C68H103Cl3N14O9S3 — CID 158491262

IUPACbis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine
SMILESC/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2)C1.CN.CS/C(=N\CCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)NC#N.CSC(=NC#N)SC
InChIInChI=1S/C22H32ClN5O3.C22H31ClN4O3S.C19H29ClN2O3.C4H6N2S2.CH5N/c1-22(2,3)31-21(29)28-11-6-8-17(14-28)19(16-7-5-9-18(23)13-16)30-12-10-26-20(25-4)27-15-24;1-22(2,3)30-21(28)27-11-6-8-17(14-27)19(16-7-5-9-18(23)13-16)29-12-10-25-20(31-4)26-15-24;1-19(2,3)25-18(23)22-10-5-7-15(13-22)17(24-11-9-21)14-6-4-8-16(20)12-14;1-7-4(8-2)6-3-5;1-2/h5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H2,25,26,27);5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H,25,26);4,6,8,12,15,17H,5,7,9-11,13,21H2,1-3H3;1-2H3;2H2,1H3/t2*17-,19+;15-,17+;;/m111../s1
InChIKeyHISLEJDHVSEACO-SAUIHFBJSA-N
MW1463.22 g/mol
LogP13.65
Rot. Bonds17

About bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine

bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine (PubChem CID 158491262) has the molecular formula C68H103Cl3N14O9S3 and a molecular weight of 1463.22 g/mol. Its IUPAC name is bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine.

Molecular Properties

Compound Namebis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine
PubChem CID158491262
Molecular FormulaC68H103Cl3N14O9S3
Molecular Weight1463.22 g/mol
Exact Mass1460.63
IUPAC Namebis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine
SMILESC/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2)C1.CN.CS/C(=N\CCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)NC#N.CSC(=NC#N)SC
InChIInChI=1S/C22H32ClN5O3.C22H31ClN4O3S.C19H29ClN2O3.C4H6N2S2.CH5N/c1-22(2,3)31-21(29)28-11-6-8-17(14-28)19(16-7-5-9-18(23)13-16)30-12-10-26-20(25-4)27-15-24;1-22(2,3)30-21(28)27-11-6-8-17(14-27)19(16-7-5-9-18(23)13-16)29-12-10-25-20(31-4)26-15-24;1-19(2,3)25-18(23)22-10-5-7-15(13-22)17(24-11-9-21)14-6-4-8-16(20)12-14;1-7-4(8-2)6-3-5;1-2/h5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H2,25,26,27);5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H,25,26);4,6,8,12,15,17H,5,7,9-11,13,21H2,1-3H3;1-2H3;2H2,1H3/t2*17-,19+;15-,17+;;/m111../s1
InChIKeyHISLEJDHVSEACO-SAUIHFBJSA-N
XLogP13.65
TPSA312.89 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.22
LogP ≤ 513.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylic acid
CID 141177743
tert-butyl 3-[(R)-(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]azepane-1-carboxylate
CID 68708683
tert-butyl (3R)-3-[(3-chlorophenyl)-[2-(ethylamino)-2-oxoethoxy]methyl]piperidine-1-carboxylate
CID 59201433
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(5-chloro-2-methylphenyl)methyl]piperidine-1-carboxylate
CID 58011528
butyl 3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]piperidine-1-carboxylate
CID 89497232
methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 72529638
methyl N-[2-[(R)-[(3R)-1-tert-butylpiperidin-3-yl]-(3-chlorophenyl)methoxy]ethyl]carbamate
CID 68857402
tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59382850
tert-butyl 2-[(S)-2-aminoethoxy-(3-chlorophenyl)methyl]morpholine-4-carboxylate
CID 66861475
tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 44555022
tert-butyl 3-[1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 143486993
tert-butyl 3-[(R)-2-aminoethoxy-(2,3-difluorophenyl)methyl]piperidine-1-carboxylate
CID 68715328

Frequently Asked Questions

What is the IUPAC name of bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine?
The IUPAC name of bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine (CID 158491262) is bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine.
What is the SMILES notation for bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine?
The canonical SMILES for bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine is C/N=C(\NC#N)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.CC(C)(C)OC(=O)N1CCC[C@@H]([C@@H](OCCN)c2cccc(Cl)c2)C1.CN.CS/C(=N\CCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1)NC#N.CSC(=NC#N)SC.
What is the InChIKey of bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine?
The InChIKey is HISLEJDHVSEACO-SAUIHFBJSA-N. The full InChI is InChI=1S/C22H32ClN5O3.C22H31ClN4O3S.C19H29ClN2O3.C4H6N2S2.CH5N/c1-22(2,3)31-21(29)28-11-6-8-17(14-28)19(16-7-5-9-18(23)13-16)30-12-10-26-20(25-4)27-15-24;1-22(2,3)30-21(28)27-11-6-8-17(14-27)19(16-7-5-9-18(23)13-16)29-12-10-25-20(31-4)26-15-24;1-19(2,3)25-18(23)22-10-5-7-15(13-22)17(24-11-9-21)14-6-4-8-16(20)12-14;1-7-4(8-2)6-3-5;1-2/h5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H2,25,26,27);5,7,9,13,17,19H,6,8,10-12,14H2,1-4H3,(H,25,26);4,6,8,12,15,17H,5,7,9-11,13,21H2,1-3H3;1-2H3;2H2,1H3/t2*17-,19+;15-,17+;;/m111../s1.
What are the key properties of bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine?
bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine has a molecular weight of 1463.22 g/mol, XLogP of 13.65, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methylsulfanyl)methylidenecyanamide;tert-butyl (3R)-3-[(R)-2-aminoethoxy-(3-chlorophenyl)methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]ethoxy]methyl]piperidine-1-carboxylate;tert-butyl (3R)-3-[(R)-(3-chlorophenyl)-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethoxy]methyl]piperidine-1-carboxylate;methanamine is sourced from PubChem (CID 158491262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).