3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide

C12H12N2O2S3 — CID 29298153

IUPAC3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)s1
InChIInChI=1S/C12H12N2O2S3/c1-8-5-6-11(18-8)19(15,16)14-10-4-2-3-9(7-10)12(13)17/h2-7,14H,1H3,(H2,13,17)
InChIKeyYFKNPZXEBUIECL-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.49
Rot. Bonds4

About 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide

3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 29298153) has the molecular formula C12H12N2O2S3 and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
PubChem CID29298153
Molecular FormulaC12H12N2O2S3
Molecular Weight312.44 g/mol
Exact Mass312.01
IUPAC Name3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)s1
InChIInChI=1S/C12H12N2O2S3/c1-8-5-6-11(18-8)19(15,16)14-10-4-2-3-9(7-10)12(13)17/h2-7,14H,1H3,(H2,13,17)
InChIKeyYFKNPZXEBUIECL-UHFFFAOYSA-N
XLogP2.49
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.49
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

3-[(5-bromothiophen-2-yl)sulfonylamino]benzenecarbothioamide
CID 43343845
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
5-[(3-methylphenyl)sulfamoyl]thiophene-2-carbothioamide
CID 106270162
3-[(5-methyl-1H-pyrazol-4-yl)sulfonylamino]benzenecarbothioamide
CID 54930241
3-[(5-bromothiophen-2-yl)sulfonylamino]benzamide
CID 18084682
5-methyl-N-(3-pyrrol-1-ylphenyl)thiophene-2-sulfonamide
CID 110726306
3-[3-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoic acid
CID 115339486
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
5-(phenylsulfamoyl)thiophene-2-carbothioamide
CID 114166525
N-(3,5-dichlorophenyl)-5-methylthiophene-2-sulfonamide
CID 18191064
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylbenzamide
CID 31580807
3-(1H-pyrazol-4-ylsulfonylamino)benzenecarbothioamide
CID 54937180

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide (CID 29298153) is 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(N)=S)c2)s1.
What is the InChIKey of 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is YFKNPZXEBUIECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S3/c1-8-5-6-11(18-8)19(15,16)14-10-4-2-3-9(7-10)12(13)17/h2-7,14H,1H3,(H2,13,17).
What are the key properties of 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide?
3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 312.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methylthiophen-2-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 29298153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).