2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid

C16H22N2O2S — CID 71553945

IUPAC2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=S)Nc2ccccc2)CCCCC1
InChIInChI=1S/C16H22N2O2S/c19-14(20)11-16(9-5-2-6-10-16)12-17-15(21)18-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,19,20)(H2,17,18,21)
InChIKeyFRKBNGCHIAXEHN-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.40
Rot. Bonds5

About 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid

2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid (PubChem CID 71553945) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid
PubChem CID71553945
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CNC(=S)Nc2ccccc2)CCCCC1
InChIInChI=1S/C16H22N2O2S/c19-14(20)11-16(9-5-2-6-10-16)12-17-15(21)18-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,19,20)(H2,17,18,21)
InChIKeyFRKBNGCHIAXEHN-UHFFFAOYSA-N
XLogP3.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid (CID 71553945) is 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid is O=C(O)CC1(CNC(=S)Nc2ccccc2)CCCCC1.
What is the InChIKey of 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is FRKBNGCHIAXEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c19-14(20)11-16(9-5-2-6-10-16)12-17-15(21)18-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 306.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(phenylcarbamothioylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71553945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).