2-[(4-chlorophenyl)carbamothioylamino]propanoic acid

C10H11ClN2O2S — CID 87649515

IUPAC2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H11ClN2O2S/c1-6(9(14)15)12-10(16)13-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,14,15)(H2,12,13,16)
InChIKeyKHSDYVZNXQXYCL-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.10
Rot. Bonds3

About 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid

2-[(4-chlorophenyl)carbamothioylamino]propanoic acid (PubChem CID 87649515) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
PubChem CID87649515
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
SMILESCC(NC(=S)Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C10H11ClN2O2S/c1-6(9(14)15)12-10(16)13-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,14,15)(H2,12,13,16)
InChIKeyKHSDYVZNXQXYCL-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
(2S)-2-[(4-chlorophenyl)carbamothioylamino]-N,3,3-trimethylbutanamide
CID 1477148
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-(4-chlorophenyl)-3-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]thiourea
CID 40648030
1-(4-chlorophenyl)-3-[(1R)-1-(2-chlorophenyl)ethyl]thiourea
CID 8676014
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
4-chloro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]benzamide
CID 15955648
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957
(2R)-3-methyl-2-(phenylcarbamothioylamino)butanoic acid
CID 912958
(2S)-2-[1-(4-chlorophenyl)ethylcarbamoylamino]propanoic acid
CID 54964203
(2S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-propylpropanamide
CID 9095750

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid (CID 87649515) is 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid is CC(NC(=S)Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The InChIKey is KHSDYVZNXQXYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c1-6(9(14)15)12-10(16)13-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid has a molecular weight of 258.73 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 87649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).