N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide

C15H12N2S2 — CID 22216226

IUPACN-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12N2S2/c1-10-6-2-3-7-11(10)14(18)17-15-16-12-8-4-5-9-13(12)19-15/h2-9H,1H3,(H,16,17,18)
InChIKeyWROIKNJTPZZBEZ-UHFFFAOYSA-N
MW284.41 g/mol
LogP4.39
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide

N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide (PubChem CID 22216226) has the molecular formula C15H12N2S2 and a molecular weight of 284.41 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
PubChem CID22216226
Molecular FormulaC15H12N2S2
Molecular Weight284.41 g/mol
Exact Mass284.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1nc2ccccc2s1
InChIInChI=1S/C15H12N2S2/c1-10-6-2-3-7-11(10)14(18)17-15-16-12-8-4-5-9-13(12)19-15/h2-9H,1H3,(H,16,17,18)
InChIKeyWROIKNJTPZZBEZ-UHFFFAOYSA-N
XLogP4.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-1-(2-methylbenzoyl)piperidine-4-carboxamide
CID 8882216
2-amino-N-(1,3-benzothiazol-2-yl)benzamide
CID 828314
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
CID 43120469
N-(1,3-benzothiazol-2-ylcarbamothioyl)-2-methylpropanamide
CID 17099689
1-[[(2S)-2-(1,3-benzothiazol-2-ylamino)propanoyl]amino]-3-(2-methylphenyl)thiourea
CID 8564604
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-methylbenzamide
CID 46328641
N-(1,3-benzothiazol-2-ylcarbamothioyl)naphthalene-1-carboxamide
CID 3442954
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide (CID 22216226) is N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide is Cc1ccccc1C(=S)Nc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide?
The InChIKey is WROIKNJTPZZBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2S2/c1-10-6-2-3-7-11(10)14(18)17-15-16-12-8-4-5-9-13(12)19-15/h2-9H,1H3,(H,16,17,18).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide?
N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide has a molecular weight of 284.41 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 22216226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).