[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea

C11H13N3OS — CID 668122

IUPAC[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cccc(C=NNC(N)=S)c1O
InChIInChI=1S/C11H13N3OS/c1-2-4-8-5-3-6-9(10(8)15)7-13-14-11(12)16/h2-3,5-7,15H,1,4H2,(H3,12,14,16)
InChIKeyICSNLUNPNUEXPF-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.29
Rot. Bonds4

About [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea

[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea (PubChem CID 668122) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
PubChem CID668122
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
SMILESC=CCc1cccc(C=NNC(N)=S)c1O
InChIInChI=1S/C11H13N3OS/c1-2-4-8-5-3-6-9(10(8)15)7-13-14-11(12)16/h2-3,5-7,15H,1,4H2,(H3,12,14,16)
InChIKeyICSNLUNPNUEXPF-UHFFFAOYSA-N
XLogP1.29
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The IUPAC name of [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea (CID 668122) is [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea is C=CCc1cccc(C=NNC(N)=S)c1O.
What is the InChIKey of [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
The InChIKey is ICSNLUNPNUEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-4-8-5-3-6-9(10(8)15)7-13-14-11(12)16/h2-3,5-7,15H,1,4H2,(H3,12,14,16).
What are the key properties of [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea?
[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea has a molecular weight of 235.31 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 668122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).