N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide

C16H18N2O2S — CID 2429752

IUPACN-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C16H18N2O2S/c1-12(9-10-13-6-3-2-4-7-13)17-16(21)18-15(19)14-8-5-11-20-14/h2-8,11-12H,9-10H2,1H3,(H2,17,18,19,21)/t12-/m0/s1
InChIKeyXCHQMVXTQRLIAC-LBPRGKRZSA-N
MW302.40 g/mol
LogP2.91
Rot. Bonds5

About N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide

N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 2429752) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide
PubChem CID2429752
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=S)NC(=O)c1ccco1
InChIInChI=1S/C16H18N2O2S/c1-12(9-10-13-6-3-2-4-7-13)17-16(21)18-15(19)14-8-5-11-20-14/h2-8,11-12H,9-10H2,1H3,(H2,17,18,19,21)/t12-/m0/s1
InChIKeyXCHQMVXTQRLIAC-LBPRGKRZSA-N
XLogP2.91
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-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-[(2S)-1-phenylpropan-2-yl]furan-2-carboxamide
CID 768448
5-(furan-2-yl)-3-methyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 46093897
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(furan-2-carbonylamino)benzoate
CID 2601161
3,5-dimethyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 17218078
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[(2R)-1-oxo-3-phenyl-1-[2-(2-phenylethylcarbamothioyl)hydrazinyl]propan-2-yl]furan-2-carboxamide
CID 35787090
1-[(2R)-4-phenylbutan-2-yl]-3-prop-2-enylthiourea
CID 40600719
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N-(4-phenylbutan-2-yl)-2-sulfanylacetamide
CID 60650069

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide (CID 2429752) is N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide is C[C@@H](CCc1ccccc1)NC(=S)NC(=O)c1ccco1.
What is the InChIKey of N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is XCHQMVXTQRLIAC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-12(9-10-13-6-3-2-4-7-13)17-16(21)18-15(19)14-8-5-11-20-14/h2-8,11-12H,9-10H2,1H3,(H2,17,18,19,21)/t12-/m0/s1.
What are the key properties of N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide?
N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 302.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-phenylbutan-2-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 2429752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).