1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea

C18H27N3OS — CID 139088656

IUPAC1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCC(C)(C)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C18H27N3OS/c1-18(2,3)15-11-7-8-13(16(15)22)12-19-21-17(23)20-14-9-5-4-6-10-14/h7-8,11-12,14,22H,4-6,9-10H2,1-3H3,(H2,20,21,23)/b19-12+
InChIKeyFJQBLSGELZTAJR-XDHOZWIPSA-N
MW333.50 g/mol
LogP3.82
Rot. Bonds3

About 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea

1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea (PubChem CID 139088656) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea
PubChem CID139088656
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCC(C)(C)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C18H27N3OS/c1-18(2,3)15-11-7-8-13(16(15)22)12-19-21-17(23)20-14-9-5-4-6-10-14/h7-8,11-12,14,22H,4-6,9-10H2,1-3H3,(H2,20,21,23)/b19-12+
InChIKeyFJQBLSGELZTAJR-XDHOZWIPSA-N
XLogP3.82
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.82
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-Phenethyl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472960
N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-1-hydrazinecarbothioamide
CID 135488769
2-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
N1-bicyclo[2.2.1]hept-2-yl-2-(2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520593
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
3-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 9729029
4-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135562887
Hydrazinecarbothioamide, N-bicyclo[2.2.1]hept-5-en-2-yl-2-[(2-hydroxyphenyl)methylene]-
CID 2803708
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136367793
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136502285
1-cyclohexyl-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
CID 135520036
2-[(2-hydroxyphenyl)methylene]-N-tricyclo[5.2.1.0~2,6~]dec-4-en-8-yl-1-hydrazinecarbothioamide
CID 135520596

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea (CID 139088656) is 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea is CC(C)(C)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1O.
What is the InChIKey of 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea?
The InChIKey is FJQBLSGELZTAJR-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-18(2,3)15-11-7-8-13(16(15)22)12-19-21-17(23)20-14-9-5-4-6-10-14/h7-8,11-12,14,22H,4-6,9-10H2,1-3H3,(H2,20,21,23)/b19-12+.
What are the key properties of 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea?
1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea has a molecular weight of 333.50 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 139088656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).