3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide

C12H16N2O4S3 — CID 62083528

IUPAC3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O4S3/c13-12(19)9-2-1-3-10(8-9)14-21(17,18)11-4-6-20(15,16)7-5-11/h1-3,8,11,14H,4-7H2,(H2,13,19)
InChIKeyKHVFJSLQQBMVFF-UHFFFAOYSA-N
MW348.47 g/mol
LogP0.64
Rot. Bonds4

About 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide

3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 62083528) has the molecular formula C12H16N2O4S3 and a molecular weight of 348.47 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
PubChem CID62083528
Molecular FormulaC12H16N2O4S3
Molecular Weight348.47 g/mol
Exact Mass348.03
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
SMILESNC(=S)c1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1
InChIInChI=1S/C12H16N2O4S3/c13-12(19)9-2-1-3-10(8-9)14-21(17,18)11-4-6-20(15,16)7-5-11/h1-3,8,11,14H,4-7H2,(H2,13,19)
InChIKeyKHVFJSLQQBMVFF-UHFFFAOYSA-N
XLogP0.64
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclopentylsulfonylamino)benzenecarbothioamide
CID 105361104
3-(cyclohexylsulfonylamino)benzenecarbothioamide
CID 61066190
4-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide
CID 62086198
N-(3-aminophenyl)-1,1-dioxothiane-4-sulfonamide
CID 62086003
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
N-(3-hydroxyphenyl)-1,1-dioxothiolane-3-sulfonamide
CID 3738067
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
CID 81496023
N-(3-acetylphenyl)oxane-4-sulfonamide
CID 62048626
N-(3-aminophenyl)cyclopentanesulfonamide
CID 105360531
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
N-(3-chlorophenyl)cyclopropanesulfonamide
CID 45497298

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide (CID 62083528) is 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide is NC(=S)c1cccc(NS(=O)(=O)C2CCS(=O)(=O)CC2)c1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is KHVFJSLQQBMVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S3/c13-12(19)9-2-1-3-10(8-9)14-21(17,18)11-4-6-20(15,16)7-5-11/h1-3,8,11,14H,4-7H2,(H2,13,19).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide?
3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 348.47 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 62083528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).