1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea

C13H17N3OS — CID 135731072

IUPAC1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1
InChIInChI=1S/C13H17N3OS/c1-4-5-14-13(18)16-15-8-11-6-9(2)12(17)10(3)7-11/h4,6-8,17H,1,5H2,2-3H3,(H2,14,16,18)/b15-8+
InChIKeyHRTXEFMCOKJUKD-OVCLIPMQSA-N
MW263.37 g/mol
LogP1.99
Rot. Bonds4

About 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea

1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea (PubChem CID 135731072) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
PubChem CID135731072
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1
InChIInChI=1S/C13H17N3OS/c1-4-5-14-13(18)16-15-8-11-6-9(2)12(17)10(3)7-11/h4,6-8,17H,1,5H2,2-3H3,(H2,14,16,18)/b15-8+
InChIKeyHRTXEFMCOKJUKD-OVCLIPMQSA-N
XLogP1.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.99
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

1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135615690
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
1-prop-2-enyl-3-[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 7694999
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-[(E)-(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695022
1-[(3-bromophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3625967
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea (CID 135731072) is 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1.
What is the InChIKey of 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is HRTXEFMCOKJUKD-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-4-5-14-13(18)16-15-8-11-6-9(2)12(17)10(3)7-11/h4,6-8,17H,1,5H2,2-3H3,(H2,14,16,18)/b15-8+.
What are the key properties of 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 263.37 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 135731072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).