4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide

C12H15ClN2O2S2 — CID 63094532

IUPAC4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O2S2/c13-9-1-2-10(12(14)18)11(5-9)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18)
InChIKeyZTNITJJJTVXRAK-UHFFFAOYSA-N
MW318.85 g/mol
LogP1.82
Rot. Bonds4

About 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide

4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide (PubChem CID 63094532) has the molecular formula C12H15ClN2O2S2 and a molecular weight of 318.85 g/mol. Its IUPAC name is 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
PubChem CID63094532
Molecular FormulaC12H15ClN2O2S2
Molecular Weight318.85 g/mol
Exact Mass318.03
IUPAC Name4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C12H15ClN2O2S2/c13-9-1-2-10(12(14)18)11(5-9)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18)
InChIKeyZTNITJJJTVXRAK-UHFFFAOYSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.85
LogP ≤ 51.82
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-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934889
5-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzoic acid
CID 62132347
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 82804845
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-nitroaniline
CID 47157036
4-chloro-2-[(2-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 55225378
5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylbenzamide
CID 62238235
4-chloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-fluorobenzamide
CID 94006526
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide (CID 63094532) is 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is ZTNITJJJTVXRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S2/c13-9-1-2-10(12(14)18)11(5-9)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18).
What are the key properties of 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 318.85 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63094532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).