N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

C21H19N3O3S — CID 17233679

IUPACN-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O3S/c25-19(13-8-15-5-2-1-3-6-15)22-16-9-11-17(12-10-16)23-21(28)24-20(26)18-7-4-14-27-18/h1-7,9-12,14H,8,13H2,(H,22,25)(H2,23,24,26,28)
InChIKeyPULMIRRWODBVAJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.98
Rot. Bonds6

About N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide

N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17233679) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17233679
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESO=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O3S/c25-19(13-8-15-5-2-1-3-6-15)22-16-9-11-17(12-10-16)23-21(28)24-20(26)18-7-4-14-27-18/h1-7,9-12,14H,8,13H2,(H,22,25)(H2,23,24,26,28)
InChIKeyPULMIRRWODBVAJ-UHFFFAOYSA-N
XLogP3.98
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
4-methyl-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233692
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
4-methoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233680
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
N-[4-[(3-phenylpropanoylamino)methyl]phenyl]furan-2-carboxamide
CID 42017934
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
N-[4-[3-(3,5-dimethoxyphenyl)propanoylamino]phenyl]furan-2-carboxamide
CID 42014719

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 17233679) is N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is O=C(CCc1ccccc1)Nc1ccc(NC(=S)NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is PULMIRRWODBVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-19(13-8-15-5-2-1-3-6-15)22-16-9-11-17(12-10-16)23-21(28)24-20(26)18-7-4-14-27-18/h1-7,9-12,14H,8,13H2,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide?
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17233679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).