[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea

C15H21N3OS — CID 168534487

IUPAC[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(COC2CCCCC2)cc1
InChIInChI=1S/C15H21N3OS/c16-15(20)18-17-10-12-6-8-13(9-7-12)11-19-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H3,16,18,20)
InChIKeyXGLNRFPTARILLW-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.70
Rot. Bonds5

About [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea

[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea (PubChem CID 168534487) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea
PubChem CID168534487
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(COC2CCCCC2)cc1
InChIInChI=1S/C15H21N3OS/c16-15(20)18-17-10-12-6-8-13(9-7-12)11-19-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H3,16,18,20)
InChIKeyXGLNRFPTARILLW-UHFFFAOYSA-N
XLogP2.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea 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

2-[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]guanidine
CID 168590874
[[3-(cyclohexyloxymethyl)phenyl]methylideneamino]urea
CID 168532047
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[[4-(cyclopentyloxymethyl)-3-fluorophenyl]methylideneamino]urea
CID 168532079
[4-(cycloheptyloxymethyl)phenyl]methanamine
CID 61069356
benzyl N'-[[4-(cyclopentyloxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611477
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
[[4-[[butyl(methyl)amino]methyl]phenyl]methylideneamino]thiourea
CID 168534598

Frequently Asked Questions

What is the IUPAC name of [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea (CID 168534487) is [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(COC2CCCCC2)cc1.
What is the InChIKey of [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea?
The InChIKey is XGLNRFPTARILLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c16-15(20)18-17-10-12-6-8-13(9-7-12)11-19-14-4-2-1-3-5-14/h6-10,14H,1-5,11H2,(H3,16,18,20).
What are the key properties of [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea?
[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea has a molecular weight of 291.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).