1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea

C13H15N3S — CID 7695016

IUPAC1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-10-14-13(17)16-15-11-6-9-12-7-4-3-5-8-12/h2-9,11H,1,10H2,(H2,14,16,17)/b9-6+,15-11+
InChIKeyOYSQRHBBGFUUOF-AOLDMILESA-N
MW245.35 g/mol
LogP2.34
Rot. Bonds5

About 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea

1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea (PubChem CID 7695016) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea
PubChem CID7695016
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/C=C/c1ccccc1
InChIInChI=1S/C13H15N3S/c1-2-10-14-13(17)16-15-11-6-9-12-7-4-3-5-8-12/h2-9,11H,1,10H2,(H2,14,16,17)/b9-6+,15-11+
InChIKeyOYSQRHBBGFUUOF-AOLDMILESA-N
XLogP2.34
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea (CID 7695016) is 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/C=C/c1ccccc1.
What is the InChIKey of 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea?
The InChIKey is OYSQRHBBGFUUOF-AOLDMILESA-N. The full InChI is InChI=1S/C13H15N3S/c1-2-10-14-13(17)16-15-11-6-9-12-7-4-3-5-8-12/h2-9,11H,1,10H2,(H2,14,16,17)/b9-6+,15-11+.
What are the key properties of 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea?
1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea has a molecular weight of 245.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 7695016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).