2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine

C16H17N3S2 — CID 62841665

IUPAC2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NC3CCCc4sccc43)c(N)cc2s1
InChIInChI=1S/C16H17N3S2/c1-9-18-14-8-13(11(17)7-16(14)21-9)19-12-3-2-4-15-10(12)5-6-20-15/h5-8,12,19H,2-4,17H2,1H3
InChIKeyCQVPIPFFBJBXHC-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.74
Rot. Bonds2

About 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine

2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine (PubChem CID 62841665) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
PubChem CID62841665
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(NC3CCCc4sccc43)c(N)cc2s1
InChIInChI=1S/C16H17N3S2/c1-9-18-14-8-13(11(17)7-16(14)21-9)19-12-3-2-4-15-10(12)5-6-20-15/h5-8,12,19H,2-4,17H2,1H3
InChIKeyCQVPIPFFBJBXHC-UHFFFAOYSA-N
XLogP4.74
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,2-diamine
CID 62840451
4-methyl-3-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,3-diamine
CID 62840454
2-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzene-1,4-diamine
CID 62840971
4-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]cyclohexan-1-ol
CID 43450447
6-hydrazinyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80919316
N-(2,5-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840365
6-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)isoquinoline-5,6-diamine
CID 106948032
4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)benzenecarbothioamide
CID 62845288
6-fluoro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazol-2-amine
CID 79127853
N-(2-bromo-5-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82761829
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
N-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 55122146

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine (CID 62841665) is 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(NC3CCCc4sccc43)c(N)cc2s1.
What is the InChIKey of 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine?
The InChIKey is CQVPIPFFBJBXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-9-18-14-8-13(11(17)7-16(14)21-9)19-12-3-2-4-15-10(12)5-6-20-15/h5-8,12,19H,2-4,17H2,1H3.
What are the key properties of 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine?
2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine has a molecular weight of 315.47 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 62841665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).