ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate

C17H24N2O3S — CID 3693234

IUPACethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
SMILESCCCCC(NC(=S)NC(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H24N2O3S/c1-4-6-7-14(16(21)22-5-2)18-17(23)19-15(20)13-10-8-12(3)9-11-13/h8-11,14H,4-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyXHCIUAJMLSRQMN-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.72
Rot. Bonds7

About ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate

ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate (PubChem CID 3693234) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
PubChem CID3693234
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Nameethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate
SMILESCCCCC(NC(=S)NC(=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H24N2O3S/c1-4-6-7-14(16(21)22-5-2)18-17(23)19-15(20)13-10-8-12(3)9-11-13/h8-11,14H,4-7H2,1-3H3,(H2,18,19,20,23)
InChIKeyXHCIUAJMLSRQMN-UHFFFAOYSA-N
XLogP2.72
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]propanoate
CID 19166851
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
4-methyl-N-(2-oxodecan-3-yl)benzamide
CID 174640324
methyl (2S)-2-[(4-aminobenzoyl)amino]hexanoate
CID 59948600
ethyl N'-butyl-N-(4-methylbenzoyl)carbamimidate
CID 4035465
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
2-(ethylamino)-1-(4-methylphenyl)hexan-1-one
CID 165361446
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate?
The IUPAC name of ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate (CID 3693234) is ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate.
What is the SMILES notation for ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate?
The canonical SMILES for ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate is CCCCC(NC(=S)NC(=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate?
The InChIKey is XHCIUAJMLSRQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-4-6-7-14(16(21)22-5-2)18-17(23)19-15(20)13-10-8-12(3)9-11-13/h8-11,14H,4-7H2,1-3H3,(H2,18,19,20,23).
What are the key properties of ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate?
ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate has a molecular weight of 336.46 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-methylbenzoyl)carbamothioylamino]hexanoate is sourced from PubChem (CID 3693234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).