2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid

C16H21ClN2O2S — CID 4661980

IUPAC2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C16H21ClN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
InChIKeyXZXBECFETLAVCH-UHFFFAOYSA-N
MW340.88 g/mol
LogP3.43
Rot. Bonds5

About 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid

2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid (PubChem CID 4661980) has the molecular formula C16H21ClN2O2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid
PubChem CID4661980
Molecular FormulaC16H21ClN2O2S
Molecular Weight340.88 g/mol
Exact Mass340.10
IUPAC Name2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1
InChIInChI=1S/C16H21ClN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21)
InChIKeyXZXBECFETLAVCH-UHFFFAOYSA-N
XLogP3.43
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid (CID 4661980) is 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCCC1.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid?
The InChIKey is XZXBECFETLAVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2S/c17-14-9-5-4-6-12(14)11-19(13-7-2-1-3-8-13)16(22)18-10-15(20)21/h4-6,9,13H,1-3,7-8,10-11H2,(H,18,22)(H,20,21).
What are the key properties of 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid?
2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid has a molecular weight of 340.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-chlorophenyl)methyl-cyclohexylcarbamothioyl]amino]acetic acid is sourced from PubChem (CID 4661980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).