1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea

C18H27N3S — CID 6904313

IUPAC1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H27N3S/c1-18(2,3)15-11-9-14(10-12-15)13-19-21-17(22)20-16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3,(H2,20,21,22)/b19-13+
InChIKeyQGYLEGURKBPMGB-CPNJWEJPSA-N
MW317.50 g/mol
LogP4.11
Rot. Bonds3

About 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea

1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea (PubChem CID 6904313) has the molecular formula C18H27N3S and a molecular weight of 317.50 g/mol. Its IUPAC name is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea
PubChem CID6904313
Molecular FormulaC18H27N3S
Molecular Weight317.50 g/mol
Exact Mass317.19
IUPAC Name1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea
SMILESCC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C18H27N3S/c1-18(2,3)15-11-9-14(10-12-15)13-19-21-17(22)20-16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3,(H2,20,21,22)/b19-13+
InChIKeyQGYLEGURKBPMGB-CPNJWEJPSA-N
XLogP4.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

CID 3971286
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CID 4171246
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CID 6158114
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CID 6382919
CID 6382919
CID 6902865
CID 6902865
CID 6909017
CID 6909017
CID 9620553
CID 9620553
CID 9609347
CID 9609347
CID 9582736
CID 9582736
CID 4267553
CID 4267553
CID 5852099
CID 5852099
CID 6016538
CID 6016538

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea (CID 6904313) is 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea is CC(C)(C)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea?
The InChIKey is QGYLEGURKBPMGB-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H27N3S/c1-18(2,3)15-11-9-14(10-12-15)13-19-21-17(22)20-16-7-5-4-6-8-16/h9-13,16H,4-8H2,1-3H3,(H2,20,21,22)/b19-13+.
What are the key properties of 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea?
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea has a molecular weight of 317.50 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 6904313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).