methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate

C15H20N2O3S — CID 108783587

IUPACmethyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=S)NC2CCCCC2)c(O)c1
InChIInChI=1S/C15H20N2O3S/c1-20-14(19)10-7-8-12(13(18)9-10)17-15(21)16-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3,(H2,16,17,21)
InChIKeyHCGKHDGYGHQDJH-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.80
Rot. Bonds3

About methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate

methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate (PubChem CID 108783587) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
PubChem CID108783587
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=S)NC2CCCCC2)c(O)c1
InChIInChI=1S/C15H20N2O3S/c1-20-14(19)10-7-8-12(13(18)9-10)17-15(21)16-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3,(H2,16,17,21)
InChIKeyHCGKHDGYGHQDJH-UHFFFAOYSA-N
XLogP2.80
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(2-hydroxy-4-methylphenyl)thiourea
CID 24614846
methyl 4-(cyclopentylcarbamothioylcarbamoyl)benzoate
CID 17178596
methyl 2-(cyclohexylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 126194394
N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
methyl 3-[[2-(cyclohexylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17175604
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate?
The IUPAC name of methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate (CID 108783587) is methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate?
The canonical SMILES for methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate is COC(=O)c1ccc(NC(=S)NC2CCCCC2)c(O)c1.
What is the InChIKey of methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate?
The InChIKey is HCGKHDGYGHQDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-14(19)10-7-8-12(13(18)9-10)17-15(21)16-11-5-3-2-4-6-11/h7-9,11,18H,2-6H2,1H3,(H2,16,17,21).
What are the key properties of methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate?
methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate has a molecular weight of 308.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylcarbamothioylamino)-3-hydroxybenzoate is sourced from PubChem (CID 108783587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).