2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C15H16N6OS2 — CID 15050494

IUPAC2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCCCc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1
InChIInChI=1S/C15H16N6OS2/c1-2-3-8-4-5-9-11(6-8)24-15(18-9)20-12(22)10-7-23-14(19-10)21-13(16)17/h4-7H,2-3H2,1H3,(H,18,20,22)(H4,16,17,19,21)
InChIKeyPBFDSSVMWADKAU-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.86
Rot. Bonds5

About 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 15050494) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID15050494
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC Name2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCCCc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1
InChIInChI=1S/C15H16N6OS2/c1-2-3-8-4-5-9-11(6-8)24-15(18-9)20-12(22)10-7-23-14(19-10)21-13(16)17/h4-7H,2-3H2,1H3,(H,18,20,22)(H4,16,17,19,21)
InChIKeyPBFDSSVMWADKAU-UHFFFAOYSA-N
XLogP2.86
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45264315
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260459
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
N-(6-butyl-1,3-benzothiazol-2-yl)-4-(imidazol-1-ylmethyl)benzamide
CID 55719218
N-(6-butyl-1,3-benzothiazol-2-yl)-1-methyl-2-oxoquinoline-4-carboxamide
CID 55756121
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 57171395
4-amino-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 62151806
2-bromo-N-(6-butyl-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 17244883
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 5175137
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-chlorobenzamide
CID 5188777

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 15050494) is 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is CCCc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is PBFDSSVMWADKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/c1-2-3-8-4-5-9-11(6-8)24-15(18-9)20-12(22)10-7-23-14(19-10)21-13(16)17/h4-7H,2-3H2,1H3,(H,18,20,22)(H4,16,17,19,21).
What are the key properties of 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 360.47 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).