3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H9Cl2N3OS2 — CID 4642924

IUPAC3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H9Cl2N3OS2/c16-9-4-1-3-8(7-9)13(21)19-14(22)20-15-18-12-10(17)5-2-6-11(12)23-15/h1-7H,(H2,18,19,20,21,22)
InChIKeyXTDVRNWIOXQRGP-UHFFFAOYSA-N
MW382.30 g/mol
LogP4.73
Rot. Bonds2

About 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 4642924) has the molecular formula C15H9Cl2N3OS2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID4642924
Molecular FormulaC15H9Cl2N3OS2
Molecular Weight382.30 g/mol
Exact Mass380.96
IUPAC Name3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1cccc(Cl)c1
InChIInChI=1S/C15H9Cl2N3OS2/c16-9-4-1-3-8(7-9)13(21)19-14(22)20-15-18-12-10(17)5-2-6-11(12)23-15/h1-7H,(H2,18,19,20,21,22)
InChIKeyXTDVRNWIOXQRGP-UHFFFAOYSA-N
XLogP4.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
CID 3960818
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 4240554
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21211537
3-butan-2-yloxy-N-[(6-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4506792
3-chloro-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methoxybenzamide
CID 3903778
4-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4570143

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 4642924) is 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2c(Cl)cccc2s1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is XTDVRNWIOXQRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3OS2/c16-9-4-1-3-8(7-9)13(21)19-14(22)20-15-18-12-10(17)5-2-6-11(12)23-15/h1-7H,(H2,18,19,20,21,22).
What are the key properties of 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 382.30 g/mol, XLogP of 4.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 4642924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).