N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol

C36H59N7O5S — CID 143294618

IUPACN-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol
SMILESCCCNCCC/N=C/NSN(C)C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC=O)CC1.Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C18H25N3O4.C9H22N4S.C9H12O/c1-20(9-6-15-4-2-3-5-17(15)19-14-23)16-7-10-21(11-8-16)18(24)25-13-12-22;1-4-6-10-7-5-8-11-9-12-14-13(2)3;1-6-4-7(2)9(10)8(3)5-6/h2-5,12,14,16H,6-11,13H2,1H3,(H,19,23);9-10H,4-8H2,1-3H3,(H,11,12);4-5,10H,1-3H3
InChIKeyTXMKSIZUJLZUEX-UHFFFAOYSA-N
MW701.98 g/mol
LogP4.97
Rot. Bonds17

About N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol

N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol (PubChem CID 143294618) has the molecular formula C36H59N7O5S and a molecular weight of 701.98 g/mol. Its IUPAC name is N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol.

Molecular Properties

Compound NameN-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol
PubChem CID143294618
Molecular FormulaC36H59N7O5S
Molecular Weight701.98 g/mol
Exact Mass701.43
IUPAC NameN-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol
SMILESCCCNCCC/N=C/NSN(C)C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC=O)CC1.Cc1cc(C)c(O)c(C)c1
InChIInChI=1S/C18H25N3O4.C9H22N4S.C9H12O/c1-20(9-6-15-4-2-3-5-17(15)19-14-23)16-7-10-21(11-8-16)18(24)25-13-12-22;1-4-6-10-7-5-8-11-9-12-14-13(2)3;1-6-4-7(2)9(10)8(3)5-6/h2-5,12,14,16H,6-11,13H2,1H3,(H,19,23);9-10H,4-8H2,1-3H3,(H,11,12);4-5,10H,1-3H3
InChIKeyTXMKSIZUJLZUEX-UHFFFAOYSA-N
XLogP4.97
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.98
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol 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

2-chloro-4,6-dimethylphenol;1-methyl-4-(oxan-4-yl)piperidine;N-[2-[2-[methyl-[1-[1-(2-oxoethylamino)ethenyl]piperidin-4-yl]amino]ethyl]phenyl]formamide
CID 143294522
heptan-4-ol;[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carboxylate;2,4,6-trimethylphenol
CID 143294733
acetaldehyde;2-bromo-4-methyl-6-(methylamino)phenol;hept-1-ene;N-[2-[2-[(1-pent-1-en-2-ylpiperidin-4-yl)amino]ethyl]phenyl]formamide
CID 143294575
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
ethyl 4-(4-chloro-2-formamidoanilino)piperidine-1-carboxylate
CID 168651983
ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
[3,5-dimethyl-4-(propylamino)phenyl]-[4-[methyl(2-phenylethyl)amino]piperidin-1-yl]methanone
CID 102052463
4-[4-[1-[2-[4-[formyl-[2-[2-(methylamino)phenyl]ethyl]amino]piperidine-1-carbonyl]oxyacetyl]piperidin-4-yl]piperidin-1-yl]-4-oxobutanoic acid
CID 143294606
ethyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]piperidine-1-carboxylate
CID 113122169
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
N-[2-[2-[[1-[6-(2-ethyl-1-methylindole-3-carbonyl)pyrimidin-4-yl]piperidin-4-yl]-methylamino]ethyl]-4-hydroxyphenyl]formamide
CID 143791372
ethyl 4-[[2-(3-phenylpropylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003707

Frequently Asked Questions

What is the IUPAC name of N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol?
The IUPAC name of N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol (CID 143294618) is N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol.
What is the SMILES notation for N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol?
The canonical SMILES for N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol is CCCNCCC/N=C/NSN(C)C.CN(CCc1ccccc1NC=O)C1CCN(C(=O)OCC=O)CC1.Cc1cc(C)c(O)c(C)c1.
What is the InChIKey of N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol?
The InChIKey is TXMKSIZUJLZUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4.C9H22N4S.C9H12O/c1-20(9-6-15-4-2-3-5-17(15)19-14-23)16-7-10-21(11-8-16)18(24)25-13-12-22;1-4-6-10-7-5-8-11-9-12-14-13(2)3;1-6-4-7(2)9(10)8(3)5-6/h2-5,12,14,16H,6-11,13H2,1H3,(H,19,23);9-10H,4-8H2,1-3H3,(H,11,12);4-5,10H,1-3H3.
What are the key properties of N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol?
N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol has a molecular weight of 701.98 g/mol, XLogP of 4.97, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylaminosulfanyl)-N'-[3-(propylamino)propyl]methanimidamide;2-oxoethyl 4-[2-(2-formamidophenyl)ethyl-methylamino]piperidine-1-carboxylate;2,4,6-trimethylphenol is sourced from PubChem (CID 143294618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).