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

C22H19N3O3S — CID 17098474

IUPACN-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-15-9-11-17(23-21(27)19-8-5-13-28-19)14-18(15)24-22(29)25-20(26)12-10-16-6-3-2-4-7-16/h2-14H,1H3,(H,23,27)(H2,24,25,26,29)/b12-10+
InChIKeyCNYHCEPUABEWJR-ZRDIBKRKSA-N
MW405.48 g/mol
LogP4.37
Rot. Bonds5

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

N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 17098474) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID17098474
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESCc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-15-9-11-17(23-21(27)19-8-5-13-28-19)14-18(15)24-22(29)25-20(26)12-10-16-6-3-2-4-7-16/h2-14H,1H3,(H,23,27)(H2,24,25,26,29)/b12-10+
InChIKeyCNYHCEPUABEWJR-ZRDIBKRKSA-N
XLogP4.37
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.37
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-methyl-3-[[(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-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
N-[4-methoxy-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 17109707
N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17098783
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
CID 17313305
(E)-N-[(4-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 44726118
N-[(3,4-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884086
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
5-(2,3-dichlorophenyl)-N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17335701
N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 17317199
(E)-N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195740
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 17098474) is N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is Cc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is CNYHCEPUABEWJR-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-9-11-17(23-21(27)19-8-5-13-28-19)14-18(15)24-22(29)25-20(26)12-10-16-6-3-2-4-7-16/h2-14H,1H3,(H,23,27)(H2,24,25,26,29)/b12-10+.
What are the key properties of N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 17098474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).