5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide

C9H12N4O3S2 — CID 65214372

IUPAC5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NNC(N)=S)cc1C(N)=O
InChIInChI=1S/C9H12N4O3S2/c1-5-2-3-6(4-7(5)8(10)14)18(15,16)13-12-9(11)17/h2-4,13H,1H3,(H2,10,14)(H3,11,12,17)
InChIKeyOVVLTZGKTHGXHL-UHFFFAOYSA-N
MW288.35 g/mol
LogP-0.88
Rot. Bonds4

About 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide

5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide (PubChem CID 65214372) has the molecular formula C9H12N4O3S2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
PubChem CID65214372
Molecular FormulaC9H12N4O3S2
Molecular Weight288.35 g/mol
Exact Mass288.04
IUPAC Name5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide
SMILESCc1ccc(S(=O)(=O)NNC(N)=S)cc1C(N)=O
InChIInChI=1S/C9H12N4O3S2/c1-5-2-3-6(4-7(5)8(10)14)18(15,16)13-12-9(11)17/h2-4,13H,1H3,(H2,10,14)(H3,11,12,17)
InChIKeyOVVLTZGKTHGXHL-UHFFFAOYSA-N
XLogP-0.88
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(phenylsulfamoyl)benzamide
CID 870864
[(3,4-dimethoxyphenyl)sulfonylamino]thiourea
CID 65214843
[(4-ethoxy-3-methylphenyl)sulfonylamino]thiourea
CID 65214109
5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-2-methylbenzamide
CID 63888193
5-(azetidin-3-ylsulfamoyl)-2-methylbenzamide
CID 66186326
2-methyl-5-[(4-methylphenyl)methylsulfamoyl]benzamide
CID 3439524
5-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 103836901
3-[(3-carbamoyl-4-methylphenyl)sulfonylamino]-2-methylpropanoic acid
CID 62675880
5-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]-2-methylbenzamide
CID 119985275
2-methyl-5-[3-(propan-2-ylamino)propylsulfamoyl]benzamide
CID 43606850
2-methyl-5-[(5-methyl-1H-pyrazol-3-yl)sulfamoyl]benzamide
CID 63820783
5-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-2-methylbenzamide
CID 104858816

Frequently Asked Questions

What is the IUPAC name of 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide?
The IUPAC name of 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide (CID 65214372) is 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide.
What is the SMILES notation for 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide?
The canonical SMILES for 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide is Cc1ccc(S(=O)(=O)NNC(N)=S)cc1C(N)=O.
What is the InChIKey of 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide?
The InChIKey is OVVLTZGKTHGXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S2/c1-5-2-3-6(4-7(5)8(10)14)18(15,16)13-12-9(11)17/h2-4,13H,1H3,(H2,10,14)(H3,11,12,17).
What are the key properties of 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide?
5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide has a molecular weight of 288.35 g/mol, XLogP of -0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(carbamothioylamino)sulfamoyl]-2-methylbenzamide is sourced from PubChem (CID 65214372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).