2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide

C21H17ClN2S2 — CID 12783522

IUPAC2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1c2ccccc2SC1Cc1ccccc1
InChIInChI=1S/C21H17ClN2S2/c22-16-9-6-10-17(14-16)23-21(25)24-18-11-4-5-12-19(18)26-20(24)13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,23,25)
InChIKeyHKOSTLSYEBTBCV-UHFFFAOYSA-N
MW396.97 g/mol
LogP6.22
Rot. Bonds3

About 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide

2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide (PubChem CID 12783522) has the molecular formula C21H17ClN2S2 and a molecular weight of 396.97 g/mol. Its IUPAC name is 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide.

Molecular Properties

Compound Name2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide
PubChem CID12783522
Molecular FormulaC21H17ClN2S2
Molecular Weight396.97 g/mol
Exact Mass396.05
IUPAC Name2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1c2ccccc2SC1Cc1ccccc1
InChIInChI=1S/C21H17ClN2S2/c22-16-9-6-10-17(14-16)23-21(25)24-18-11-4-5-12-19(18)26-20(24)13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,23,25)
InChIKeyHKOSTLSYEBTBCV-UHFFFAOYSA-N
XLogP6.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.97
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
CID 12783490
N-(3-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]acetamide
CID 92875244
N-(3-chlorophenyl)-4-methyl-3-oxo-1,4-benzothiazine-2-carboxamide
CID 56624581
N-(3-chlorophenyl)-4-methyl-2-(9-pyrazin-2-ylnonyl)-2H-1,3-benzothiazole-3-carbothioamide
CID 20569612
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N-(3-chlorophenyl)-2-[(2S)-2-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetamide
CID 40504664
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chloroanilino)-3-phenylthiourea
CID 57269014
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
1-(3-chlorophenyl)-3-(2,2-dimethoxyethyl)thiourea
CID 881612
(3-chlorophenyl)thiourea
CID 2734794

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide?
The IUPAC name of 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide (CID 12783522) is 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide.
What is the SMILES notation for 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide?
The canonical SMILES for 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide is S=C(Nc1cccc(Cl)c1)N1c2ccccc2SC1Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide?
The InChIKey is HKOSTLSYEBTBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2S2/c22-16-9-6-10-17(14-16)23-21(25)24-18-11-4-5-12-19(18)26-20(24)13-15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,23,25).
What are the key properties of 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide?
2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide has a molecular weight of 396.97 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(3-chlorophenyl)-2H-1,3-benzothiazole-3-carbothioamide is sourced from PubChem (CID 12783522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).