N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide

C12H15N3O3S2 — CID 121011371

IUPACN-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H15N3O3S2/c1-3-8-13-12(19)15-20(17,18)11-6-4-10(5-7-11)14-9(2)16/h3-7H,1,8H2,2H3,(H,14,16)(H2,13,15,19)
InChIKeyNJDCGEICMWCMBA-UHFFFAOYSA-N
MW313.40 g/mol
LogP0.98
Rot. Bonds5

About N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide

N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide (PubChem CID 121011371) has the molecular formula C12H15N3O3S2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
PubChem CID121011371
Molecular FormulaC12H15N3O3S2
Molecular Weight313.40 g/mol
Exact Mass313.06
IUPAC NameN-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide
SMILESC=CCNC(=S)NS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C12H15N3O3S2/c1-3-8-13-12(19)15-20(17,18)11-6-4-10(5-7-11)14-9(2)16/h3-7H,1,8H2,2H3,(H,14,16)(H2,13,15,19)
InChIKeyNJDCGEICMWCMBA-UHFFFAOYSA-N
XLogP0.98
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.98
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'}

Analyze N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-ethylphenyl)sulfonyl-3-prop-2-enylthiourea
CID 4566400
N,N'-bis[(4-acetamidophenyl)sulfonyl]heptanediamide
CID 102513773
N-(4-acetamidophenyl)sulfonyl-3-methylbut-2-enamide
CID 47232028
N-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylacetamide
CID 25044330
N-[4-[(4-acetamidophenyl)sulfonylsulfamoyl]phenyl]acetamide
CID 71349024
N-[(4-acetamidophenyl)methyl]-4-(prop-2-enylsulfamoyl)benzamide
CID 18229481
N,N'-bis[4-(acetylsulfamoyl)phenyl]pentanediamide
CID 4199591
N,N'-bis[4-(acetylsulfamoyl)phenyl]hexanediamide
CID 3474503
1-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 4136730
1-[4-[(3-chlorophenyl)sulfamoyl]phenyl]-3-prop-2-enylthiourea
CID 25048632
N-[4-[(2-amino-2-sulfanylideneethyl)sulfamoyl]phenyl]acetamide
CID 61127681
N-(4-prop-2-enylsulfanylsulfonylphenyl)acetamide
CID 165346007

Frequently Asked Questions

What is the IUPAC name of N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide?
The IUPAC name of N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide (CID 121011371) is N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide?
The canonical SMILES for N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide is C=CCNC(=S)NS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide?
The InChIKey is NJDCGEICMWCMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S2/c1-3-8-13-12(19)15-20(17,18)11-6-4-10(5-7-11)14-9(2)16/h3-7H,1,8H2,2H3,(H,14,16)(H2,13,15,19).
What are the key properties of N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide?
N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide has a molecular weight of 313.40 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(prop-2-enylcarbamothioylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 121011371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).