2-(dimethylsulfamoylamino)benzenecarbothioamide

C9H13N3O2S2 — CID 28788437

IUPAC2-(dimethylsulfamoylamino)benzenecarbothioamide
SMILESCN(C)S(=O)(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-12(2)16(13,14)11-8-6-4-3-5-7(8)9(10)15/h3-6,11H,1-2H3,(H2,10,15)
InChIKeyRWPZJNSMJOHFMK-UHFFFAOYSA-N
MW259.36 g/mol
LogP0.54
Rot. Bonds4

About 2-(dimethylsulfamoylamino)benzenecarbothioamide

2-(dimethylsulfamoylamino)benzenecarbothioamide (PubChem CID 28788437) has the molecular formula C9H13N3O2S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-(dimethylsulfamoylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(dimethylsulfamoylamino)benzenecarbothioamide
PubChem CID28788437
Molecular FormulaC9H13N3O2S2
Molecular Weight259.36 g/mol
Exact Mass259.04
IUPAC Name2-(dimethylsulfamoylamino)benzenecarbothioamide
SMILESCN(C)S(=O)(=O)Nc1ccccc1C(N)=S
InChIInChI=1S/C9H13N3O2S2/c1-12(2)16(13,14)11-8-6-4-3-5-7(8)9(10)15/h3-6,11H,1-2H3,(H2,10,15)
InChIKeyRWPZJNSMJOHFMK-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(diethylsulfamoylamino)benzenecarbothioamide
CID 28785092
1-acetyl-2-(dimethylsulfamoylamino)benzene
CID 28788463
propan-2-yl 2-(dimethylsulfamoylamino)benzoate
CID 133062998
2-[(2,5-dibromophenyl)sulfonylamino]benzenecarbothioamide
CID 28880730
2-(2-methoxyethylsulfamoylamino)benzenecarbothioamide
CID 114815185
2-[(4-methylpiperidin-1-yl)sulfonylamino]benzenecarbothioamide
CID 28509217
4-(dimethylsulfamoylamino)-3-methoxybenzenecarbothioamide
CID 104849481
2-[(2,5-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43236177
2-(tert-butylamino)benzenecarbothioamide
CID 28600889
ethyl 2-[[6-(dimethylsulfamoylamino)pyridazin-3-yl]amino]benzoate
CID 113051086
3-(dimethylsulfamoylamino)naphthalene-2-carboxylic acid
CID 28788057
1-(dimethylsulfamoylamino)-2-propan-2-ylsulfanylbenzene
CID 71851414

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylsulfamoylamino)benzenecarbothioamide?
The IUPAC name of 2-(dimethylsulfamoylamino)benzenecarbothioamide (CID 28788437) is 2-(dimethylsulfamoylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(dimethylsulfamoylamino)benzenecarbothioamide?
The canonical SMILES for 2-(dimethylsulfamoylamino)benzenecarbothioamide is CN(C)S(=O)(=O)Nc1ccccc1C(N)=S.
What is the InChIKey of 2-(dimethylsulfamoylamino)benzenecarbothioamide?
The InChIKey is RWPZJNSMJOHFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S2/c1-12(2)16(13,14)11-8-6-4-3-5-7(8)9(10)15/h3-6,11H,1-2H3,(H2,10,15).
What are the key properties of 2-(dimethylsulfamoylamino)benzenecarbothioamide?
2-(dimethylsulfamoylamino)benzenecarbothioamide has a molecular weight of 259.36 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylsulfamoylamino)benzenecarbothioamide is sourced from PubChem (CID 28788437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).