methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate

C18H23N3O2S — CID 3192434

IUPACmethyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)14-8-10-15(11-9-14)20-18(24)21(13-5-12-19)16-6-3-2-4-7-16/h8-11,16H,2-7,13H2,1H3,(H,20,24)
InChIKeyRJUGGPYANXDFKP-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.72
Rot. Bonds5

About methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate

methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate (PubChem CID 3192434) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate
PubChem CID3192434
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Namemethyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1
InChIInChI=1S/C18H23N3O2S/c1-23-17(22)14-8-10-15(11-9-14)20-18(24)21(13-5-12-19)16-6-3-2-4-7-16/h8-11,16H,2-7,13H2,1H3,(H,20,24)
InChIKeyRJUGGPYANXDFKP-UHFFFAOYSA-N
XLogP3.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-1-cyclohexyl-3-(4-methoxyphenyl)thiourea
CID 2807290
methyl 4-(3-cyanopropanoylamino)benzoate
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methyl 4-[2-cyanoethyl(methyl)amino]benzoate
CID 117029429
methyl 4-(cyanomethylcarbamoylamino)benzoate
CID 108864803
methyl 4-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148971
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
methyl 4-[[3-(cyclohexylamino)-3-oxopropanoyl]amino]benzoate
CID 108942635
ethyl 4-[[(1-acetylpiperidin-4-yl)-butylcarbamothioyl]amino]benzoate
CID 46373049
1-cyclohexyl-1-(2-ethoxyethyl)-3-phenylthiourea
CID 13332077
methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
N,N-bis(2-cyanoethyl)-2-[cyclohexyl(methyl)amino]acetamide
CID 86910482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate (CID 3192434) is methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate is COC(=O)c1ccc(NC(=S)N(CCC#N)C2CCCCC2)cc1.
What is the InChIKey of methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate?
The InChIKey is RJUGGPYANXDFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-23-17(22)14-8-10-15(11-9-14)20-18(24)21(13-5-12-19)16-6-3-2-4-7-16/h8-11,16H,2-7,13H2,1H3,(H,20,24).
What are the key properties of methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate?
methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate has a molecular weight of 345.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-cyanoethyl(cyclohexyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 3192434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).