2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide

C12H17N3O3S2 — CID 90654788

IUPAC2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N3O3S2/c1-12(2,3)10(16)15-11(19)14-8-5-4-6-9(7-8)20(13,17)18/h4-7H,1-3H3,(H2,13,17,18)(H2,14,15,16,19)
InChIKeyHZUCRYLDSQEPQC-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.19
Rot. Bonds2

About 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide

2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide (PubChem CID 90654788) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide
PubChem CID90654788
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C12H17N3O3S2/c1-12(2,3)10(16)15-11(19)14-8-5-4-6-9(7-8)20(13,17)18/h4-7H,1-3H3,(H2,13,17,18)(H2,14,15,16,19)
InChIKeyHZUCRYLDSQEPQC-UHFFFAOYSA-N
XLogP1.19
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide (CID 90654788) is 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide?
The InChIKey is HZUCRYLDSQEPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-12(2,3)10(16)15-11(19)14-8-5-4-6-9(7-8)20(13,17)18/h4-7H,1-3H3,(H2,13,17,18)(H2,14,15,16,19).
What are the key properties of 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide has a molecular weight of 315.42 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(3-sulfamoylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 90654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).