1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea

C16H23N3O2S — CID 717820

IUPAC1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H23N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H2,18,19,22)
InChIKeyZIEGPSXUMGHGCC-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.83
Rot. Bonds5

About 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 717820) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID717820
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C16H23N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H2,18,19,22)
InChIKeyZIEGPSXUMGHGCC-UHFFFAOYSA-N
XLogP2.83
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 2387396
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 4304514
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122184
2-[4-[(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]-N-cyclohexylacetamide
CID 168533377

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea (CID 717820) is 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea is COc1ccc(C=NNC(=S)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is ZIEGPSXUMGHGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-20-14-9-8-12(10-15(14)21-2)11-17-19-16(22)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 717820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).