3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid

C21H17ClN2O4S — CID 22778933

IUPAC3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3C)o2)cc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-11-6-7-13(10-15(11)22)17-8-9-18(28-17)19(25)24-21(29)23-16-5-3-4-14(12(16)2)20(26)27/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeyATHSDKWJFITSRE-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.04
Rot. Bonds4

About 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid

3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid (PubChem CID 22778933) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
PubChem CID22778933
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3C)o2)cc1Cl
InChIInChI=1S/C21H17ClN2O4S/c1-11-6-7-13(10-15(11)22)17-8-9-18(28-17)19(25)24-21(29)23-16-5-3-4-14(12(16)2)20(26)27/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeyATHSDKWJFITSRE-UHFFFAOYSA-N
XLogP5.04
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936
5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17315297
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 17114714
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671
5-(3-chloro-4-methylphenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17317037
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
5-(3-chloro-4-methylphenyl)-N-(2-methoxyphenyl)furan-2-carboxamide
CID 878115

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid?
The IUPAC name of 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid (CID 22778933) is 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3C)o2)cc1Cl.
What is the InChIKey of 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid?
The InChIKey is ATHSDKWJFITSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-11-6-7-13(10-15(11)22)17-8-9-18(28-17)19(25)24-21(29)23-16-5-3-4-14(12(16)2)20(26)27/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid?
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid has a molecular weight of 428.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 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-carbonyl]carbamothioylamino]-2-methylbenzoic acid is sourced from PubChem (CID 22778933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).