5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide

C22H19ClN4O3S2 — CID 4635786

IUPAC5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-2-19(28)26-21(31)24-15-6-8-16(9-7-15)25-22(32)27-20(29)18-11-10-17(30-18)13-4-3-5-14(23)12-13/h3-12H,2H2,1H3,(H2,24,26,28,31)(H2,25,27,29,32)
InChIKeyFJNVPMCBFDUKMQ-UHFFFAOYSA-N
MW487.01 g/mol
LogP4.95
Rot. Bonds5

About 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 4635786) has the molecular formula C22H19ClN4O3S2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID4635786
Molecular FormulaC22H19ClN4O3S2
Molecular Weight487.01 g/mol
Exact Mass486.06
IUPAC Name5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C22H19ClN4O3S2/c1-2-19(28)26-21(31)24-15-6-8-16(9-7-15)25-22(32)27-20(29)18-11-10-17(30-18)13-4-3-5-14(23)12-13/h3-12H,2H2,1H3,(H2,24,26,28,31)(H2,25,27,29,32)
InChIKeyFJNVPMCBFDUKMQ-UHFFFAOYSA-N
XLogP4.95
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
1-[[5-(3-chlorophenyl)furan-2-carbonyl]amino]-3-(4-methoxyphenyl)thiourea
CID 18871792
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
5-(3-chlorophenyl)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]carbamothioyl]furan-2-carboxamide
CID 137118497
5-(3-chlorophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 880701
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
N-[[4-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3593536
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
5-(3-nitrophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115620

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide (CID 4635786) is 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is FJNVPMCBFDUKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S2/c1-2-19(28)26-21(31)24-15-6-8-16(9-7-15)25-22(32)27-20(29)18-11-10-17(30-18)13-4-3-5-14(23)12-13/h3-12H,2H2,1H3,(H2,24,26,28,31)(H2,25,27,29,32).
What are the key properties of 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 487.01 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 4635786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).