4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide

C12H13ClN2O3S2 — CID 42473109

IUPAC4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3S2/c13-9-3-1-8(2-4-9)11(16)15-12(19)14-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H2,14,15,16,19)/t10-/m0/s1
InChIKeyKKLCQJSTFCIDBE-JTQLQIEISA-N
MW332.83 g/mol
LogP1.13
Rot. Bonds2

About 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide

4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide (PubChem CID 42473109) has the molecular formula C12H13ClN2O3S2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
PubChem CID42473109
Molecular FormulaC12H13ClN2O3S2
Molecular Weight332.83 g/mol
Exact Mass332.01
IUPAC Name4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide
SMILESO=C(NC(=S)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O3S2/c13-9-3-1-8(2-4-9)11(16)15-12(19)14-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H2,14,15,16,19)/t10-/m0/s1
InChIKeyKKLCQJSTFCIDBE-JTQLQIEISA-N
XLogP1.13
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 51.13
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

4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
4-chloro-N-[2-[(1,1-dioxothiolan-3-yl)amino]phenyl]benzamide
CID 102566657
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092526
N-[(Z)-1-(4-chlorophenyl)sulfanyl-3-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 98092527
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259712
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide?
The IUPAC name of 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide (CID 42473109) is 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide is O=C(NC(=S)N[C@H]1CCS(=O)(=O)C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide?
The InChIKey is KKLCQJSTFCIDBE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13ClN2O3S2/c13-9-3-1-8(2-4-9)11(16)15-12(19)14-10-5-6-20(17,18)7-10/h1-4,10H,5-7H2,(H2,14,15,16,19)/t10-/m0/s1.
What are the key properties of 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide?
4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide has a molecular weight of 332.83 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 42473109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).