N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

C20H17ClN2O2S — CID 3913723

IUPACN-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)cc3)o2)cc1C
InChIInChI=1S/C20H17ClN2O2S/c1-12-3-4-14(11-13(12)2)17-9-10-18(25-17)19(24)23-20(26)22-16-7-5-15(21)6-8-16/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeyJFWVTJKTAGSRNF-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.34
Rot. Bonds3

About N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide

N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3913723) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID3913723
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)cc3)o2)cc1C
InChIInChI=1S/C20H17ClN2O2S/c1-12-3-4-14(11-13(12)2)17-9-10-18(25-17)19(24)23-20(26)22-16-7-5-15(21)6-8-16/h3-11H,1-2H3,(H2,22,23,24,26)
InChIKeyJFWVTJKTAGSRNF-UHFFFAOYSA-N
XLogP5.34
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5230073
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3913723) is N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cl)cc3)o2)cc1C.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is JFWVTJKTAGSRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-12-3-4-14(11-13(12)2)17-9-10-18(25-17)19(24)23-20(26)22-16-7-5-15(21)6-8-16/h3-11H,1-2H3,(H2,22,23,24,26).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3913723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).