N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide

C17H19N3O2S2 — CID 1048127

IUPACN-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O2S2/c1-11(2)10-15(21)20-17(23)19-13-7-5-12(6-8-13)18-16(22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H2,19,20,21,23)
InChIKeyDSMQBLKTRDEDRG-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.86
Rot. Bonds5

About N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide

N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 1048127) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID1048127
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19N3O2S2/c1-11(2)10-15(21)20-17(23)19-13-7-5-12(6-8-13)18-16(22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H2,19,20,21,23)
InChIKeyDSMQBLKTRDEDRG-UHFFFAOYSA-N
XLogP3.86
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide 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

N-(4-aminophenyl)thiophene-2-carboxamide
CID 736373
N,N'-1,4-Phenylenebis[2-thiophenecarboxamide]
CID 573445
N-phenyl-3-thiophenecarboxamide
CID 902479
1-Phenyl-3-(thiophene-2-carbonyl)-thiourea
CID 817333
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-{4-[(cyclopropylcarbonyl)amino]-2-methylphenyl}thiophene-2-carboxamide
CID 977091
N-[4-(cyclopropanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 977887
N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675
N-[(3-fluoro-4-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 2344016
N-[4-[[acetamido(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide
CID 892549
N-(2-methylsulfanylphenyl)thiophene-2-carboxamide
CID 307230
N-((4-morpholinophenyl)carbamothioyl)thiophene-2-carboxamide
CID 718042

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 1048127) is N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CC(C)CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is DSMQBLKTRDEDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-11(2)10-15(21)20-17(23)19-13-7-5-12(6-8-13)18-16(22)14-4-3-9-24-14/h3-9,11H,10H2,1-2H3,(H,18,22)(H2,19,20,21,23).
What are the key properties of N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylbutanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1048127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).