4-(cyclohexylcarbamothioylamino)butanoate

C11H19N2O2S- — CID 6999010

IUPAC4-(cyclohexylcarbamothioylamino)butanoate
SMILESO=C([O-])CCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H20N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/p-1
InChIKeyXEQBEDCTXUFALE-UHFFFAOYSA-M
MW243.35 g/mol
LogP0.31
Rot. Bonds5

About 4-(cyclohexylcarbamothioylamino)butanoate

4-(cyclohexylcarbamothioylamino)butanoate (PubChem CID 6999010) has the molecular formula C11H19N2O2S- and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-(cyclohexylcarbamothioylamino)butanoate.

Molecular Properties

Compound Name4-(cyclohexylcarbamothioylamino)butanoate
PubChem CID6999010
Molecular FormulaC11H19N2O2S-
Molecular Weight243.35 g/mol
Exact Mass243.12
IUPAC Name4-(cyclohexylcarbamothioylamino)butanoate
SMILESO=C([O-])CCCNC(=S)NC1CCCCC1
InChIInChI=1S/C11H20N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/p-1
InChIKeyXEQBEDCTXUFALE-UHFFFAOYSA-M
XLogP0.31
TPSA64.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.31
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

1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
ethyl 4-(cyclopentylcarbamothioylamino)butanoate
CID 116508955
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
1-cyclopentyl-3-(2-methylsulfinylethyl)thiourea
CID 116510153
N'-cyclododecyl-N-(5-hydroxypentyl)oxamide
CID 108517393
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359
N-(cyclohexylcarbamothioyl)octanamide
CID 4958923

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylcarbamothioylamino)butanoate?
The IUPAC name of 4-(cyclohexylcarbamothioylamino)butanoate (CID 6999010) is 4-(cyclohexylcarbamothioylamino)butanoate.
What is the SMILES notation for 4-(cyclohexylcarbamothioylamino)butanoate?
The canonical SMILES for 4-(cyclohexylcarbamothioylamino)butanoate is O=C([O-])CCCNC(=S)NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylcarbamothioylamino)butanoate?
The InChIKey is XEQBEDCTXUFALE-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)/p-1.
What are the key properties of 4-(cyclohexylcarbamothioylamino)butanoate?
4-(cyclohexylcarbamothioylamino)butanoate has a molecular weight of 243.35 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylcarbamothioylamino)butanoate is sourced from PubChem (CID 6999010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).