1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C18H19N3OS — CID 5349746

IUPAC1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-20-13-15-8-10-17(11-9-15)22-14-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H2,19,21,23)/b20-13+
InChIKeySCNLBENVNUGTGE-DEDYPNTBSA-N
MW325.44 g/mol
LogP3.25
Rot. Bonds7

About 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 5349746) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID5349746
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-20-13-15-8-10-17(11-9-15)22-14-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H2,19,21,23)/b20-13+
InChIKeySCNLBENVNUGTGE-DEDYPNTBSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 5349746) is 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is SCNLBENVNUGTGE-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-2-12-19-18(23)21-20-13-15-8-10-17(11-9-15)22-14-16-6-4-3-5-7-16/h2-11,13H,1,12,14H2,(H2,19,21,23)/b20-13+.
What are the key properties of 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 325.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 5349746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).