1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea

C12H15N3OS — CID 6247630

IUPAC1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-2-13-12(17)15-14-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16)(H2,13,15,17)/b9-8+
InChIKeyYAAVTZBWIUPELY-CMDGGOBGSA-N
MW249.34 g/mol
LogP1.22
Rot. Bonds3

About 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea

1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (PubChem CID 6247630) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
PubChem CID6247630
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C12H15N3OS/c1-2-13-12(17)15-14-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16)(H2,13,15,17)/b9-8+
InChIKeyYAAVTZBWIUPELY-CMDGGOBGSA-N
XLogP1.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9425446
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
2-(3-phenylprop-2-enoylcarbamothioylamino)butanoic acid
CID 90871218
N-ethyl-2-oxo-4-phenylbut-3-enamide
CID 57196794
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
(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
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
(E)-N-[(3-ethoxypropanoylamino)carbamothioyl]-3-phenylprop-2-enamide
CID 17357991
1-[[(E)-3-(4-ethylphenyl)prop-2-enoyl]amino]-3-(3-methylbutyl)thiourea
CID 9150368

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea (CID 6247630) is 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is CCNC(=S)NNC(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
The InChIKey is YAAVTZBWIUPELY-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-2-13-12(17)15-14-11(16)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,16)(H2,13,15,17)/b9-8+.
What are the key properties of 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea?
1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea is sourced from PubChem (CID 6247630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).