methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate

C14H26N2O2S — CID 116507939

IUPACmethyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=S)NC1CCCCC1
InChIInChI=1S/C14H26N2O2S/c1-10(2)9-12(13(17)18-3)16-14(19)15-11-7-5-4-6-8-11/h10-12H,4-9H2,1-3H3,(H2,15,16,19)
InChIKeyOUKQWPNITGCLEQ-UHFFFAOYSA-N
MW286.44 g/mol
LogP2.37
Rot. Bonds5

About methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate

methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate (PubChem CID 116507939) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate
PubChem CID116507939
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Namemethyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=S)NC1CCCCC1
InChIInChI=1S/C14H26N2O2S/c1-10(2)9-12(13(17)18-3)16-14(19)15-11-7-5-4-6-8-11/h10-12H,4-9H2,1-3H3,(H2,15,16,19)
InChIKeyOUKQWPNITGCLEQ-UHFFFAOYSA-N
XLogP2.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[2-(cyclopentylamino)acetyl]amino]-4-methylpentanoate
CID 60687231
methyl (2S)-4-methyl-2-[[(1S,2S)-2-methylcyclohexyl]carbamoylamino]pentanoate
CID 939585
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
CID 40571788
2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide
CID 163408456
methyl 2-(3-cyclopentylpropanoylamino)-4-methylpentanoate
CID 531445
methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate
CID 175392197
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871
(2S)-N-cyclohexyl-4-methyl-2-(methylamino)pentanamide;hydrochloride
CID 163408455
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
2-(cyclopentylcarbamothioylamino)-3-methylbutanamide
CID 106344676
methyl 4-methyl-2-[(4-propan-2-ylcycloheptyl)amino]pentanoate
CID 65086959

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate?
The IUPAC name of methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate (CID 116507939) is methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate?
The canonical SMILES for methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=S)NC1CCCCC1.
What is the InChIKey of methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate?
The InChIKey is OUKQWPNITGCLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-10(2)9-12(13(17)18-3)16-14(19)15-11-7-5-4-6-8-11/h10-12H,4-9H2,1-3H3,(H2,15,16,19).
What are the key properties of methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate?
methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate has a molecular weight of 286.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexylcarbamothioylamino)-4-methylpentanoate is sourced from PubChem (CID 116507939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).