3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide

C16H15N3S2 — CID 107107696

IUPAC3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
SMILESCc1ccc2nc(Nc3c(C)cccc3C(N)=S)sc2c1
InChIInChI=1S/C16H15N3S2/c1-9-6-7-12-13(8-9)21-16(18-12)19-14-10(2)4-3-5-11(14)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyMSQFXUYCPBCKIM-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.29
Rot. Bonds3

About 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide

3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide (PubChem CID 107107696) has the molecular formula C16H15N3S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
PubChem CID107107696
Molecular FormulaC16H15N3S2
Molecular Weight313.45 g/mol
Exact Mass313.07
IUPAC Name3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
SMILESCc1ccc2nc(Nc3c(C)cccc3C(N)=S)sc2c1
InChIInChI=1S/C16H15N3S2/c1-9-6-7-12-13(8-9)21-16(18-12)19-14-10(2)4-3-5-11(14)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,19)
InChIKeyMSQFXUYCPBCKIM-UHFFFAOYSA-N
XLogP4.29
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzamide
CID 115544304
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
CID 63515168
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
N-(2,6-dimethylphenyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79143552
1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
CID 63758053
N-(6-chloro-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 87379371
N-(2,6-difluorophenyl)-5-methyl-1,3-benzothiazol-2-amine
CID 43307042
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide (CID 107107696) is 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide is Cc1ccc2nc(Nc3c(C)cccc3C(N)=S)sc2c1.
What is the InChIKey of 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
The InChIKey is MSQFXUYCPBCKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S2/c1-9-6-7-12-13(8-9)21-16(18-12)19-14-10(2)4-3-5-11(14)15(17)20/h3-8H,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide?
3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide has a molecular weight of 313.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107107696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).