1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea

C14H19N3O3S — CID 136621681

IUPAC1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cc(O)c(/C=N/NC(=S)NC2CCCCC2)cc1O
InChIInChI=1S/C14H19N3O3S/c18-11-7-13(20)12(19)6-9(11)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21)/b15-8+
InChIKeyOOIBKQUEYWUHGP-OVCLIPMQSA-N
MW309.39 g/mol
LogP1.93
Rot. Bonds3

About 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea (PubChem CID 136621681) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
PubChem CID136621681
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
SMILESOc1cc(O)c(/C=N/NC(=S)NC2CCCCC2)cc1O
InChIInChI=1S/C14H19N3O3S/c18-11-7-13(20)12(19)6-9(11)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21)/b15-8+
InChIKeyOOIBKQUEYWUHGP-OVCLIPMQSA-N
XLogP1.93
TPSA97.11 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135731239
1-cyclohexyl-3-[(E)-(2-nitrophenyl)methylideneamino]thiourea
CID 6904278
1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721
1-cyclohexyl-3-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536885
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
CID 110534061

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea (CID 136621681) is 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea is Oc1cc(O)c(/C=N/NC(=S)NC2CCCCC2)cc1O.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is OOIBKQUEYWUHGP-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-11-7-13(20)12(19)6-9(11)8-15-17-14(21)16-10-4-2-1-3-5-10/h6-8,10,18-20H,1-5H2,(H2,16,17,21)/b15-8+.
What are the key properties of 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 309.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 136621681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).