4-(phenylcarbamothioylamino)butanoic acid

C11H14N2O2S — CID 2872037

IUPAC4-(phenylcarbamothioylamino)butanoic acid
SMILESO=C(O)CCCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H14N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16)
InChIKeyHIYGZSRCXXKCOZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.84
Rot. Bonds5

About 4-(phenylcarbamothioylamino)butanoic acid

4-(phenylcarbamothioylamino)butanoic acid (PubChem CID 2872037) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(phenylcarbamothioylamino)butanoic acid.

Molecular Properties

Compound Name4-(phenylcarbamothioylamino)butanoic acid
PubChem CID2872037
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(phenylcarbamothioylamino)butanoic acid
SMILESO=C(O)CCCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H14N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16)
InChIKeyHIYGZSRCXXKCOZ-UHFFFAOYSA-N
XLogP1.84
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(phenylcarbamothioylamino)butanoic acid?
The IUPAC name of 4-(phenylcarbamothioylamino)butanoic acid (CID 2872037) is 4-(phenylcarbamothioylamino)butanoic acid.
What is the SMILES notation for 4-(phenylcarbamothioylamino)butanoic acid?
The canonical SMILES for 4-(phenylcarbamothioylamino)butanoic acid is O=C(O)CCCNC(=S)Nc1ccccc1.
What is the InChIKey of 4-(phenylcarbamothioylamino)butanoic acid?
The InChIKey is HIYGZSRCXXKCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(phenylcarbamothioylamino)butanoic acid?
4-(phenylcarbamothioylamino)butanoic acid has a molecular weight of 238.31 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylcarbamothioylamino)butanoic acid is sourced from PubChem (CID 2872037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).