5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid

C15H18N2O4S — CID 91687112

IUPAC5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c18-13(19)9-6-10(14(20)21)8-12(7-9)17-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyYUFQWWMSWUQUPI-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.70
Rot. Bonds4

About 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid

5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid (PubChem CID 91687112) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
PubChem CID91687112
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1
InChIInChI=1S/C15H18N2O4S/c18-13(19)9-6-10(14(20)21)8-12(7-9)17-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,18,19)(H,20,21)(H2,16,17,22)
InChIKeyYUFQWWMSWUQUPI-UHFFFAOYSA-N
XLogP2.70
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclohexylcarbamothioylamino)-2-hydroxy-3-methylbenzoic acid
CID 91687007
1-cyclooctyl-3-(3,5-dimethylphenyl)thiourea
CID 19650518
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-cyclohexyl-3-(3-phenylphenyl)thiourea
CID 57392119
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cyclohexyl-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]thiourea
CID 47510342
5-(oxane-2-carbonylamino)benzene-1,3-dicarboxylic acid
CID 62214026
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid (CID 91687112) is 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=S)NC2CCCCC2)cc(C(=O)O)c1.
What is the InChIKey of 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is YUFQWWMSWUQUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c18-13(19)9-6-10(14(20)21)8-12(7-9)17-15(22)16-11-4-2-1-3-5-11/h6-8,11H,1-5H2,(H,18,19)(H,20,21)(H2,16,17,22).
What are the key properties of 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid?
5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 322.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylcarbamothioylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 91687112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).