3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide

C22H17ClN4O3S — CID 71951970

IUPAC3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(C=CC(=O)NC(=S)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1Cl
InChIInChI=1S/C22H17ClN4O3S/c1-12-2-3-13(10-16(12)23)19-8-5-15(30-19)6-9-20(28)27-22(31)24-14-4-7-17-18(11-14)26-21(29)25-17/h2-11H,1H3,(H2,25,26,29)(H2,24,27,28,31)
InChIKeyUVGYFYZQJLGJLN-UHFFFAOYSA-N
MW452.92 g/mol
LogP4.60
Rot. Bonds4

About 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide

3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide (PubChem CID 71951970) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
PubChem CID71951970
Molecular FormulaC22H17ClN4O3S
Molecular Weight452.92 g/mol
Exact Mass452.07
IUPAC Name3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(C=CC(=O)NC(=S)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1Cl
InChIInChI=1S/C22H17ClN4O3S/c1-12-2-3-13(10-16(12)23)19-8-5-15(30-19)6-9-20(28)27-22(31)24-14-4-7-17-18(11-14)26-21(29)25-17/h2-11H,1H3,(H2,25,26,29)(H2,24,27,28,31)
InChIKeyUVGYFYZQJLGJLN-UHFFFAOYSA-N
XLogP4.60
TPSA102.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.92
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
(E)-N-[(4-butan-2-ylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22782880
(E)-N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 51617567
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 23098096
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 23101536
(E)-N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21169973
N-[3-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]phenyl]-2-methylbenzamide
CID 21168254

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide (CID 71951970) is 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(C=CC(=O)NC(=S)Nc3ccc4[nH]c(=O)[nH]c4c3)o2)cc1Cl.
What is the InChIKey of 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
The InChIKey is UVGYFYZQJLGJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-12-2-3-13(10-16(12)23)19-8-5-15(30-19)6-9-20(28)27-22(31)24-14-4-7-17-18(11-14)26-21(29)25-17/h2-11H,1H3,(H2,25,26,29)(H2,24,27,28,31).
What are the key properties of 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide?
3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide has a molecular weight of 452.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 71951970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).