1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

C11H13N3O2S — CID 135717163

IUPAC1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C11H13N3O2S/c1-2-6-12-11(17)14-13-7-8-4-3-5-9(15)10(8)16/h2-5,7,15-16H,1,6H2,(H2,12,14,17)/b13-7+
InChIKeyCFNOJEAWFLRRIN-NTUHNPAUSA-N
MW251.31 g/mol
LogP1.08
Rot. Bonds4

About 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135717163) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135717163
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(O)c1O
InChIInChI=1S/C11H13N3O2S/c1-2-6-12-11(17)14-13-7-8-4-3-5-9(15)10(8)16/h2-5,7,15-16H,1,6H2,(H2,12,14,17)/b13-7+
InChIKeyCFNOJEAWFLRRIN-NTUHNPAUSA-N
XLogP1.08
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135667289
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
1-[(E)-(4-nitro-1H-indol-3-yl)methylideneamino]-3-prop-2-enylthiourea
CID 155569918
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503
3-[(2,3-dihydroxyphenyl)methylideneamino]-1,1-dimethylthiourea
CID 135925130

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 135717163) is 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cccc(O)c1O.
What is the InChIKey of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is CFNOJEAWFLRRIN-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-6-12-11(17)14-13-7-8-4-3-5-9(15)10(8)16/h2-5,7,15-16H,1,6H2,(H2,12,14,17)/b13-7+.
What are the key properties of 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 251.31 g/mol, XLogP of 1.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135717163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).