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

C21H19ClN2O3S — CID 3511927

IUPACN-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C21H19ClN2O3S/c1-12-4-5-14(10-13(12)2)17-8-9-19(27-17)20(25)24-21(28)23-16-11-15(22)6-7-18(16)26-3/h4-11H,1-3H3,(H2,23,24,25,28)
InChIKeyOAJIWKKXRMQWAD-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.35
Rot. Bonds4

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

N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3511927) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID3511927
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C21H19ClN2O3S/c1-12-4-5-14(10-13(12)2)17-8-9-19(27-17)20(25)24-21(28)23-16-11-15(22)6-7-18(16)26-3/h4-11H,1-3H3,(H2,23,24,25,28)
InChIKeyOAJIWKKXRMQWAD-UHFFFAOYSA-N
XLogP5.35
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
5-(3,4-dichlorophenyl)-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 17103821
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17316068
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
N-(5-chloro-2-methylphenyl)-5-(4-chlorophenyl)furan-2-carboxamide
CID 4873369
5-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)furan-2-carboxamide
CID 3393060
1-[(5-bromofuran-2-carbonyl)amino]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 2211471
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3511927) is N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is COc1ccc(Cl)cc1NC(=S)NC(=O)c1ccc(-c2ccc(C)c(C)c2)o1.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is OAJIWKKXRMQWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-12-4-5-14(10-13(12)2)17-8-9-19(27-17)20(25)24-21(28)23-16-11-15(22)6-7-18(16)26-3/h4-11H,1-3H3,(H2,23,24,25,28).
What are the key properties of N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 414.91 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3511927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).