2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid

C12H12N2O3S — CID 139082096

IUPAC2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
SMILESO=C(O)CNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H12N2O3S/c15-10(14-12(18)13-8-11(16)17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)(H2,13,14,15,18)/b7-6+
InChIKeyGAAYBFGIQRBLKD-VOTSOKGWSA-N
MW264.31 g/mol
LogP0.78
Rot. Bonds4

About 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid

2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid (PubChem CID 139082096) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
PubChem CID139082096
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
SMILESO=C(O)CNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H12N2O3S/c15-10(14-12(18)13-8-11(16)17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)(H2,13,14,15,18)/b7-6+
InChIKeyGAAYBFGIQRBLKD-VOTSOKGWSA-N
XLogP0.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.78
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'}

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Related Compounds

methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
CID 28688701
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate
CID 2826352
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 2887824
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 6247630
2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
CID 90871218

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid?
The IUPAC name of 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid (CID 139082096) is 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid?
The canonical SMILES for 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid is O=C(O)CNC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid?
The InChIKey is GAAYBFGIQRBLKD-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(14-12(18)13-8-11(16)17)7-6-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,17)(H2,13,14,15,18)/b7-6+.
What are the key properties of 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid?
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid has a molecular weight of 264.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid is sourced from PubChem (CID 139082096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).