5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid

C19H19ClN2O4S — CID 91687917

IUPAC5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)o1
InChIInChI=1S/C19H19ClN2O4S/c20-13-7-6-12(15-8-9-16(26-15)18(24)25)10-14(13)21-19(27)22-17(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25)(H2,21,22,23,27)
InChIKeyPQIQNVIESYMVDH-UHFFFAOYSA-N
MW406.89 g/mol
LogP4.69
Rot. Bonds4

About 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid

5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid (PubChem CID 91687917) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
PubChem CID91687917
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)o1
InChIInChI=1S/C19H19ClN2O4S/c20-13-7-6-12(15-8-9-16(26-15)18(24)25)10-14(13)21-19(27)22-17(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25)(H2,21,22,23,27)
InChIKeyPQIQNVIESYMVDH-UHFFFAOYSA-N
XLogP4.69
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 54.69
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

N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 4056583
5-[4-chloro-3-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687991
N-[[2-chloro-4-[[3-chloro-4-(cyclopentanecarbonylcarbamothioylamino)phenyl]methyl]phenyl]carbamothioyl]cyclopentanecarboxamide
CID 5220233
5-[4-chloro-3-[(4-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688518
4-chloro-3-[[5-(4-chlorophenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 4506647
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
2-chloro-5-[5-(piperidine-1-carbothioyl)furan-2-yl]benzoic acid
CID 126210364
3,5-dichloro-4-(cyclohexanecarbonylcarbamothioylamino)benzoic acid
CID 91688308
N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 4067241
5-[4-chloro-3-[(4-methylphenyl)sulfonylamino]phenyl]furan-2-carboxylic acid
CID 91688117
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 28686820

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid (CID 91687917) is 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(Cl)c(NC(=S)NC(=O)C3CCCCC3)c2)o1.
What is the InChIKey of 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The InChIKey is PQIQNVIESYMVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4S/c20-13-7-6-12(15-8-9-16(26-15)18(24)25)10-14(13)21-19(27)22-17(23)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,24,25)(H2,21,22,23,27).
What are the key properties of 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid has a molecular weight of 406.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91687917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).