2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide

C11H15N3O3S2 — CID 106920045

IUPAC2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
SMILESCc1cc(S(=O)(=O)NC(C)C(N)=O)ccc1C(N)=S
InChIInChI=1S/C11H15N3O3S2/c1-6-5-8(3-4-9(6)11(13)18)19(16,17)14-7(2)10(12)15/h3-5,7,14H,1-2H3,(H2,12,15)(H2,13,18)
InChIKeyBDDHTQDDKKNLBW-UHFFFAOYSA-N
MW301.39 g/mol
LogP-0.22
Rot. Bonds5

About 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide

2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide (PubChem CID 106920045) has the molecular formula C11H15N3O3S2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
PubChem CID106920045
Molecular FormulaC11H15N3O3S2
Molecular Weight301.39 g/mol
Exact Mass301.06
IUPAC Name2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
SMILESCc1cc(S(=O)(=O)NC(C)C(N)=O)ccc1C(N)=S
InChIInChI=1S/C11H15N3O3S2/c1-6-5-8(3-4-9(6)11(13)18)19(16,17)14-7(2)10(12)15/h3-5,7,14H,1-2H3,(H2,12,15)(H2,13,18)
InChIKeyBDDHTQDDKKNLBW-UHFFFAOYSA-N
XLogP-0.22
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethylpentan-2-ylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920226
2-methyl-4-(1-methylsulfonylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920261
4-(dicyclopropylmethylsulfamoyl)-2-methylbenzenecarbothioamide
CID 106920118
2-methyl-4-(1-methylsulfinylpropan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920361
2-methyl-4-(4-methylsulfinylbutan-2-ylsulfamoyl)benzenecarbothioamide
CID 106920369
2-methyl-4-(2-propan-2-yloxyethylsulfamoyl)benzenecarbothioamide
CID 106920339
(2S)-2-[(4-sulfamoylphenyl)sulfonylamino]propanamide
CID 94501214
2-methyl-4-(3-methylsulfanylbutylsulfamoyl)benzenecarbothioamide
CID 106920370
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096
(2R)-2-(benzenesulfonamido)propanamide
CID 970705
methyl 2-[(4-methoxy-3-methylphenyl)sulfonylamino]propanoate
CID 54937802
5-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 43545490

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide (CID 106920045) is 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide is Cc1cc(S(=O)(=O)NC(C)C(N)=O)ccc1C(N)=S.
What is the InChIKey of 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide?
The InChIKey is BDDHTQDDKKNLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S2/c1-6-5-8(3-4-9(6)11(13)18)19(16,17)14-7(2)10(12)15/h3-5,7,14H,1-2H3,(H2,12,15)(H2,13,18).
What are the key properties of 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide?
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide has a molecular weight of 301.39 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 106920045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).