4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide

C13H16N4O2S2 — CID 106998310

IUPAC4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H16N4O2S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)17(2)8-12-15-5-6-16-12/h3-7H,8H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyVFGRAYUOBPPTCR-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.17
Rot. Bonds5

About 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide

4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide (PubChem CID 106998310) has the molecular formula C13H16N4O2S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
PubChem CID106998310
Molecular FormulaC13H16N4O2S2
Molecular Weight324.43 g/mol
Exact Mass324.07
IUPAC Name4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N(C)Cc1ncc[nH]1
InChIInChI=1S/C13H16N4O2S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)17(2)8-12-15-5-6-16-12/h3-7H,8H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyVFGRAYUOBPPTCR-UHFFFAOYSA-N
XLogP1.17
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.17
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-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-4-methylbenzenecarbothioamide
CID 64518280
4-chloro-N-(1H-imidazol-2-ylmethyl)-N,2-dimethylbenzenesulfonamide
CID 64519782
4-[2-hydroxyethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide
CID 106997808
3-methyl-4-[methyl(2-methylpropyl)sulfamoyl]benzenecarbothioamide
CID 106997699
4-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]-3-methylbenzenecarbothioamide
CID 106998400
5-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271336
N-(1H-imidazol-2-ylmethyl)-N,2,5-trimethylthiophene-3-sulfonamide
CID 64517854
3-methyl-4-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106998658
4-acetyl-N-(1H-imidazol-2-ylmethyl)-N-methylbenzenesulfonamide
CID 64519588
3-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 64512018
4-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbenzenesulfonamide
CID 106919444
3-amino-N-(1H-imidazol-2-ylmethyl)-N,2,6-trimethylbenzenesulfonamide
CID 64511956

Frequently Asked Questions

What is the IUPAC name of 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide (CID 106998310) is 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N(C)Cc1ncc[nH]1.
What is the InChIKey of 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
The InChIKey is VFGRAYUOBPPTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)17(2)8-12-15-5-6-16-12/h3-7H,8H2,1-2H3,(H2,14,20)(H,15,16).
What are the key properties of 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide?
4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide has a molecular weight of 324.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 106998310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).