3-[(4-chlorophenyl)carbamothioylamino]propanoic acid

C10H11ClN2O2S — CID 2730334

IUPAC3-[(4-chlorophenyl)carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O2S/c11-7-1-3-8(4-2-7)13-10(16)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)
InChIKeyRIIKGQQQCKYJBI-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.10
Rot. Bonds4

About 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid

3-[(4-chlorophenyl)carbamothioylamino]propanoic acid (PubChem CID 2730334) has the molecular formula C10H11ClN2O2S and a molecular weight of 258.73 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorophenyl)carbamothioylamino]propanoic acid
PubChem CID2730334
Molecular FormulaC10H11ClN2O2S
Molecular Weight258.73 g/mol
Exact Mass258.02
IUPAC Name3-[(4-chlorophenyl)carbamothioylamino]propanoic acid
SMILESO=C(O)CCNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H11ClN2O2S/c11-7-1-3-8(4-2-7)13-10(16)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16)
InChIKeyRIIKGQQQCKYJBI-UHFFFAOYSA-N
XLogP2.10
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid (CID 2730334) is 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid is O=C(O)CCNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
The InChIKey is RIIKGQQQCKYJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O2S/c11-7-1-3-8(4-2-7)13-10(16)12-6-5-9(14)15/h1-4H,5-6H2,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid?
3-[(4-chlorophenyl)carbamothioylamino]propanoic acid has a molecular weight of 258.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 2730334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).