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

C17H14ClN3OS2 — CID 3960818

IUPACN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C17H14ClN3OS2/c1-2-10-6-8-11(9-7-10)15(22)20-16(23)21-17-19-14-12(18)4-3-5-13(14)24-17/h3-9H,2H2,1H3,(H2,19,20,21,22,23)
InChIKeyWSEOOXQDVBOSPS-UHFFFAOYSA-N
MW375.91 g/mol
LogP4.64
Rot. Bonds3

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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide (PubChem CID 3960818) has the molecular formula C17H14ClN3OS2 and a molecular weight of 375.91 g/mol. Its IUPAC name is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
PubChem CID3960818
Molecular FormulaC17H14ClN3OS2
Molecular Weight375.91 g/mol
Exact Mass375.03
IUPAC NameN-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1
InChIInChI=1S/C17H14ClN3OS2/c1-2-10-6-8-11(9-7-10)15(22)20-16(23)21-17-19-14-12(18)4-3-5-13(14)24-17/h3-9H,2H2,1H3,(H2,19,20,21,22,23)
InChIKeyWSEOOXQDVBOSPS-UHFFFAOYSA-N
XLogP4.64
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.91
LogP ≤ 54.64
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

N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 953877
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
3-bromo-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxybenzamide
CID 4272788
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 3913535
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
4-tert-butyl-N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4306717
4-ethyl-N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1305718
4-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)benzamide
CID 4570143
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2,2-diphenylacetamide
CID 22780813
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7565735
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide?
The IUPAC name of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide (CID 3960818) is N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide.
What is the SMILES notation for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide?
The canonical SMILES for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC(=S)Nc2nc3c(Cl)cccc3s2)cc1.
What is the InChIKey of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide?
The InChIKey is WSEOOXQDVBOSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3OS2/c1-2-10-6-8-11(9-7-10)15(22)20-16(23)21-17-19-14-12(18)4-3-5-13(14)24-17/h3-9H,2H2,1H3,(H2,19,20,21,22,23).
What are the key properties of N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide?
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide has a molecular weight of 375.91 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethylbenzamide is sourced from PubChem (CID 3960818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).