N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate

C35H55N21O3S8 — CID 160870972

IUPACN-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILESCC(=O)NC(=O)CCSCc1csc(N=C(N)N)n1.N#CCCSCc1csc(N=C(N)N)n1.[H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC.[H]/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H15N5O2S2.C9H15N5OS2.C8H14N6S2.C8H11N5S2/c1-6(16)13-8(17)2-3-18-4-7-5-19-10(14-7)15-9(11)12;1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12;9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,2-4H2,1H3,(H,13,16,17)(H4,11,12,14,15);5,10H,2-4H2,1H3,(H4,11,12,13,14);4H,1-3H2,(H3,9,10)(H4,11,12,13,14);5H,1,3-4H2,(H4,10,11,12,13)/b;10-7-;;
InChIKeySLTCQVZWWQYCPO-BJWPXIMYSA-N
MW1074.50 g/mol
LogP3.43
Rot. Bonds23

About N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate

N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (PubChem CID 160870972) has the molecular formula C35H55N21O3S8 and a molecular weight of 1074.50 g/mol. Its IUPAC name is N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.

Molecular Properties

Compound NameN-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
PubChem CID160870972
Molecular FormulaC35H55N21O3S8
Molecular Weight1074.50 g/mol
Exact Mass1073.26
IUPAC NameN-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate
SMILESCC(=O)NC(=O)CCSCc1csc(N=C(N)N)n1.N#CCCSCc1csc(N=C(N)N)n1.[H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC.[H]/N=C(\N)CCSCc1csc(N=C(N)N)n1
InChIInChI=1S/C10H15N5O2S2.C9H15N5OS2.C8H14N6S2.C8H11N5S2/c1-6(16)13-8(17)2-3-18-4-7-5-19-10(14-7)15-9(11)12;1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12;9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,2-4H2,1H3,(H,13,16,17)(H4,11,12,14,15);5,10H,2-4H2,1H3,(H4,11,12,13,14);4H,1-3H2,(H3,9,10)(H4,11,12,13,14);5H,1,3-4H2,(H4,10,11,12,13)/b;10-7-;;
InChIKeySLTCQVZWWQYCPO-BJWPXIMYSA-N
XLogP3.43
TPSA462.07 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.50
LogP ≤ 53.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The IUPAC name of N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate (CID 160870972) is N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate.
What is the SMILES notation for N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The canonical SMILES for N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is CC(=O)NC(=O)CCSCc1csc(N=C(N)N)n1.N#CCCSCc1csc(N=C(N)N)n1.[H]/N=C(/CCSCc1csc(N=C(N)N)n1)OC.[H]/N=C(\N)CCSCc1csc(N=C(N)N)n1.
What is the InChIKey of N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
The InChIKey is SLTCQVZWWQYCPO-BJWPXIMYSA-N. The full InChI is InChI=1S/C10H15N5O2S2.C9H15N5OS2.C8H14N6S2.C8H11N5S2/c1-6(16)13-8(17)2-3-18-4-7-5-19-10(14-7)15-9(11)12;1-15-7(10)2-3-16-4-6-5-17-9(13-6)14-8(11)12;9-6(10)1-2-15-3-5-4-16-8(13-5)14-7(11)12;9-2-1-3-14-4-6-5-15-8(12-6)13-7(10)11/h5H,2-4H2,1H3,(H,13,16,17)(H4,11,12,14,15);5,10H,2-4H2,1H3,(H4,11,12,13,14);4H,1-3H2,(H3,9,10)(H4,11,12,13,14);5H,1,3-4H2,(H4,10,11,12,13)/b;10-7-;;.
What are the key properties of N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate?
N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate has a molecular weight of 1074.50 g/mol, XLogP of 3.43, 23 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanamide;2-[4-(2-cyanoethylsulfanylmethyl)-1,3-thiazol-2-yl]guanidine;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide;methyl 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]propanimidate is sourced from PubChem (CID 160870972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).