N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

C21H17N3O3S — CID 5348605

IUPACN-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H17N3O3S/c25-19(13-8-15-5-2-1-3-6-15)24-21(28)23-17-11-9-16(10-12-17)22-20(26)18-7-4-14-27-18/h1-14H,(H,22,26)(H2,23,24,25,28)/b13-8+
InChIKeyPIGISPRXQVRKFN-MDWZMJQESA-N
MW391.45 g/mol
LogP4.06
Rot. Bonds5

About N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 5348605) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID5348605
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H17N3O3S/c25-19(13-8-15-5-2-1-3-6-15)24-21(28)23-17-11-9-16(10-12-17)22-20(26)18-7-4-14-27-18/h1-14H,(H,22,26)(H2,23,24,25,28)/b13-8+
InChIKeyPIGISPRXQVRKFN-MDWZMJQESA-N
XLogP4.06
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]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-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17098474
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
N-[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]furan-2-carboxamide
CID 1015757
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 22779451
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 5348605) is N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is PIGISPRXQVRKFN-MDWZMJQESA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19(13-8-15-5-2-1-3-6-15)24-21(28)23-17-11-9-16(10-12-17)22-20(26)18-7-4-14-27-18/h1-14H,(H,22,26)(H2,23,24,25,28)/b13-8+.
What are the key properties of N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 5348605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).