methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate

C19H30N2O2S — CID 3761063

IUPACmethyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
SMILESCCCCc1ccc(NC(=S)NCCCCCC(=O)OC)c(C)c1
InChIInChI=1S/C19H30N2O2S/c1-4-5-9-16-11-12-17(15(2)14-16)21-19(24)20-13-8-6-7-10-18(22)23-3/h11-12,14H,4-10,13H2,1-3H3,(H2,20,21,24)
InChIKeyPAOXNQMXVOQQLI-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.36
Rot. Bonds10

About methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate

methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate (PubChem CID 3761063) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
PubChem CID3761063
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Namemethyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
SMILESCCCCc1ccc(NC(=S)NCCCCCC(=O)OC)c(C)c1
InChIInChI=1S/C19H30N2O2S/c1-4-5-9-16-11-12-17(15(2)14-16)21-19(24)20-13-8-6-7-10-18(22)23-3/h11-12,14H,4-10,13H2,1-3H3,(H2,20,21,24)
InChIKeyPAOXNQMXVOQQLI-UHFFFAOYSA-N
XLogP4.36
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 6-[(5-chloro-2-methoxyphenyl)carbamothioylamino]hexanoate
CID 3381039
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3683880
N-(4-butyl-2-methylphenyl)-2-methylpropanamide
CID 86731579
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
methyl 4-[(4-chloro-2-fluorophenyl)carbamothioylamino]butanoate
CID 9053459
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
methyl 2-methoxy-5-[[(6-methoxy-6-oxohexyl)carbamothioylamino]methyl]benzoate
CID 8767975
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate (CID 3761063) is methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate is CCCCc1ccc(NC(=S)NCCCCCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate?
The InChIKey is PAOXNQMXVOQQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-4-5-9-16-11-12-17(15(2)14-16)21-19(24)20-13-8-6-7-10-18(22)23-3/h11-12,14H,4-10,13H2,1-3H3,(H2,20,21,24).
What are the key properties of methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate?
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate has a molecular weight of 350.53 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 3761063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).