2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid

C14H16N2O3S — CID 90871218

IUPAC2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-11(13(18)19)15-14(20)16-12(17)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyLDVXOQQHBVCRPU-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.55
Rot. Bonds5

About 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid

2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid (PubChem CID 90871218) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
PubChem CID90871218
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
SMILESCCC(NC(=S)NC(=O)C=Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-2-11(13(18)19)15-14(20)16-12(17)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyLDVXOQQHBVCRPU-UHFFFAOYSA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 43387348
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43387222
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid?
The IUPAC name of 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid (CID 90871218) is 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid.
What is the SMILES notation for 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid?
The canonical SMILES for 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid is CCC(NC(=S)NC(=O)C=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid?
The InChIKey is LDVXOQQHBVCRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-11(13(18)19)15-14(20)16-12(17)9-8-10-6-4-3-5-7-10/h3-9,11H,2H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid?
2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid is sourced from PubChem (CID 90871218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).