ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate

C17H24N2O2S — CID 17283646

IUPACethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCC2C)cc1
InChIInChI=1S/C17H24N2O2S/c1-3-21-16(20)13-8-10-14(11-9-13)18-17(22)19-15-7-5-4-6-12(15)2/h8-12,15H,3-7H2,1-2H3,(H2,18,19,22)
InChIKeyIQEOXDGHNUBUHI-UHFFFAOYSA-N
MW320.46 g/mol
LogP3.73
Rot. Bonds4

About ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate

ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate (PubChem CID 17283646) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
PubChem CID17283646
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Nameethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCCC2C)cc1
InChIInChI=1S/C17H24N2O2S/c1-3-21-16(20)13-8-10-14(11-9-13)18-17(22)19-15-7-5-4-6-12(15)2/h8-12,15H,3-7H2,1-2H3,(H2,18,19,22)
InChIKeyIQEOXDGHNUBUHI-UHFFFAOYSA-N
XLogP3.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(cyclododecylcarbamothioylamino)benzoate
CID 19652499
N-(4-ethoxyphenyl)-4-[[(1S,2S)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8614526
1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11930366
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
ethyl 4-[4-(cyclohexanecarbonylamino)anilino]benzoate
CID 112989355
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate (CID 17283646) is ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC2CCCCC2C)cc1.
What is the InChIKey of ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate?
The InChIKey is IQEOXDGHNUBUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-21-16(20)13-8-10-14(11-9-13)18-17(22)19-15-7-5-4-6-12(15)2/h8-12,15H,3-7H2,1-2H3,(H2,18,19,22).
What are the key properties of ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate?
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate has a molecular weight of 320.46 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate is sourced from PubChem (CID 17283646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).