3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide

C15H21N3O3S2 — CID 4930104

IUPAC3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O3S2/c1-4-9-16-23(20,21)13-7-5-12(6-8-13)17-15(22)18-14(19)10-11(2)3/h4-8,11,16H,1,9-10H2,2-3H3,(H2,17,18,19,22)
InChIKeyBEAMTSWOIYVIPE-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.01
Rot. Bonds7

About 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide (PubChem CID 4930104) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide
PubChem CID4930104
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Name3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide
SMILESC=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1
InChIInChI=1S/C15H21N3O3S2/c1-4-9-16-23(20,21)13-7-5-12(6-8-13)17-15(22)18-14(19)10-11(2)3/h4-8,11,16H,1,9-10H2,2-3H3,(H2,17,18,19,22)
InChIKeyBEAMTSWOIYVIPE-UHFFFAOYSA-N
XLogP2.01
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 54786315
2-methyl-N-[4-(prop-2-enylsulfamoyl)phenyl]propanamide
CID 6467571
methyl 3-oxo-3-[4-(prop-2-enylsulfamoyl)anilino]propanoate
CID 28637974
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4930046
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N,N'-bis[4-(prop-2-enylsulfamoyl)phenyl]nonanediamide
CID 4930373
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]pentanamide
CID 4932989
(E)-3-(2-chlorophenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233561
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 2221969
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948781

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide (CID 4930104) is 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide is C=CCNS(=O)(=O)c1ccc(NC(=S)NC(=O)CC(C)C)cc1.
What is the InChIKey of 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide?
The InChIKey is BEAMTSWOIYVIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-4-9-16-23(20,21)13-7-5-12(6-8-13)17-15(22)18-14(19)10-11(2)3/h4-8,11,16H,1,9-10H2,2-3H3,(H2,17,18,19,22).
What are the key properties of 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide has a molecular weight of 355.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 4930104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).