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

C15H19ClN2O2S — CID 4219030

IUPAC2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-8-4-1-5-11(13)10-18(12-6-2-3-7-12)15(21)17-9-14(19)20/h1,4-5,8,12H,2-3,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyUUGRBIYXQMIFBE-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.04
Rot. Bonds5

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

2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid (PubChem CID 4219030) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid
PubChem CID4219030
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC Name2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-13-8-4-1-5-11(13)10-18(12-6-2-3-7-12)15(21)17-9-14(19)20/h1,4-5,8,12H,2-3,6-7,9-10H2,(H,17,21)(H,19,20)
InChIKeyUUGRBIYXQMIFBE-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

({[(2-Chlorobenzyl)(cyclohexyl)amino]-carbonothioyl}amino)acetic acid
CID 4661980
methyl 3-[1-(2-chlorophenyl)propyl]-2-sulfanylidene-1H-imidazole-4-carboxylate
CID 44391237
Methyl 2-{[2-(2-chlorophenyl)pyrrolidinyl]carbonylamino}acetate
CID 45924744
(2-Chloro-benzylamino)-acetic acid
CID 13236064
2-{[(2-Chlorobenzyl)carbamoyl]amino}acetic acid
CID 20120488
2-[(2-Chloro-4-fluorophenyl)methylcarbamoylamino]acetic acid
CID 18070916
2-[(2-Chloro-6-fluorophenyl)methyl-cyclopentylazaniumyl]acetate
CID 39387099
2-[(2-Chloro-6-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 39387100
2-[(2-Chloro-6-fluorophenyl)methylcarbamoylamino]acetic acid
CID 60707354
2-[(2-Chloro-4-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833804
2-[(3-Chloro-4-fluorophenyl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62533112
2-[Butan-2-yl-[(3-chloro-4-fluorophenyl)methylcarbamoyl]amino]acetic acid
CID 62533443

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid (CID 4219030) is 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1ccccc1Cl)C1CCCC1.
What is the InChIKey of 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid?
The InChIKey is UUGRBIYXQMIFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-13-8-4-1-5-11(13)10-18(12-6-2-3-7-12)15(21)17-9-14(19)20/h1,4-5,8,12H,2-3,6-7,9-10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid?
2-[[(2-chlorophenyl)methyl-cyclopentylcarbamothioyl]amino]acetic acid has a molecular weight of 326.85 g/mol, XLogP of 3.04, 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-cyclopentylcarbamothioyl]amino]acetic acid is sourced from PubChem (CID 4219030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).