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

C11H13N3OS — CID 135459009

IUPAC1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-12-11(16)14-13-8-9-3-5-10(15)6-4-9/h2-6,8,15H,1,7H2,(H2,12,14,16)/b13-8+
InChIKeyBSLURLFFMJZNEN-MDWZMJQESA-N
MW235.31 g/mol
LogP1.38
Rot. Bonds4

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

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135459009) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135459009
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1ccc(O)cc1
InChIInChI=1S/C11H13N3OS/c1-2-7-12-11(16)14-13-8-9-3-5-10(15)6-4-9/h2-6,8,15H,1,7H2,(H2,12,14,16)/b13-8+
InChIKeyBSLURLFFMJZNEN-MDWZMJQESA-N
XLogP1.38
TPSA56.65 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 ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

Salicylaldehyde Thiosemicarbazone
CID 135423926
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
4-Hydroxybenzaldehyde semicarbazone
CID 135400267
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
(E)-N'-(4-hydroxybenzylidene)morpholine-4-carbothiohydrazide
CID 135519959
N1-bicyclo[2.2.1]hept-2-yl-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520594
2-[(2,4-dihydroxyphenyl)methylene]-N-(3-methoxypropyl)-1-hydrazinecarbothioamide
CID 135520595
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
[(E)-(3-hydroxyphenyl)methylideneamino]thiourea
CID 6875532
1,3-Bis[(4-oxocyclohexa-2,5-dien-1-ylidene)methylamino]thiourea
CID 135460538

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 135459009) is 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1ccc(O)cc1.
What is the InChIKey of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is BSLURLFFMJZNEN-MDWZMJQESA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-7-12-11(16)14-13-8-9-3-5-10(15)6-4-9/h2-6,8,15H,1,7H2,(H2,12,14,16)/b13-8+.
What are the key properties of 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 235.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135459009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).