4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid

C18H16N2O3S — CID 28688701

IUPAC4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O3S/c21-16(11-8-13-4-2-1-3-5-13)20-18(24)19-12-14-6-9-15(10-7-14)17(22)23/h1-11H,12H2,(H,22,23)(H2,19,20,21,24)/b11-8+
InChIKeyMZZBVHVLZLGVSA-DHZHZOJOSA-N
MW340.40 g/mol
LogP2.59
Rot. Bonds5

About 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid

4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid (PubChem CID 28688701) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
PubChem CID28688701
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid
SMILESO=C(/C=C/c1ccccc1)NC(=S)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O3S/c21-16(11-8-13-4-2-1-3-5-13)20-18(24)19-12-14-6-9-15(10-7-14)17(22)23/h1-11H,12H2,(H,22,23)(H2,19,20,21,24)/b11-8+
InChIKeyMZZBVHVLZLGVSA-DHZHZOJOSA-N
XLogP2.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.59
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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986
(E)-N-(benzylcarbamothioyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1380290
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylcarbamothioyl]prop-2-enamide
CID 46762120
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965

Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid (CID 28688701) is 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid is O=C(/C=C/c1ccccc1)NC(=S)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid?
The InChIKey is MZZBVHVLZLGVSA-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16N2O3S/c21-16(11-8-13-4-2-1-3-5-13)20-18(24)19-12-14-6-9-15(10-7-14)17(22)23/h1-11H,12H2,(H,22,23)(H2,19,20,21,24)/b11-8+.
What are the key properties of 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid?
4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]methyl]benzoic acid is sourced from PubChem (CID 28688701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).