1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea

C20H31N3O2S — CID 98228966

IUPAC1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C20H31N3O2S/c1-3-4-8-13-25-18-12-11-16(14-19(18)24-2)15-21-23-20(26)22-17-9-6-5-7-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+
InChIKeyMNPWJRBHFVNBMB-RCCKNPSSSA-N
MW377.55 g/mol
LogP4.39
Rot. Bonds9

About 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea (PubChem CID 98228966) has the molecular formula C20H31N3O2S and a molecular weight of 377.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
PubChem CID98228966
Molecular FormulaC20H31N3O2S
Molecular Weight377.55 g/mol
Exact Mass377.21
IUPAC Name1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
SMILESCCCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OC
InChIInChI=1S/C20H31N3O2S/c1-3-4-8-13-25-18-12-11-16(14-19(18)24-2)15-21-23-20(26)22-17-9-6-5-7-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+
InChIKeyMNPWJRBHFVNBMB-RCCKNPSSSA-N
XLogP4.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-[(Z)-(3-methoxy-4-pentoxyphenyl)methylideneamino]-3-methylthiourea
CID 6003195
1-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 4159491
1-ethyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 7453846
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 4304514

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea (CID 98228966) is 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea is CCCCCOc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea?
The InChIKey is MNPWJRBHFVNBMB-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H31N3O2S/c1-3-4-8-13-25-18-12-11-16(14-19(18)24-2)15-21-23-20(26)22-17-9-6-5-7-10-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H2,22,23,26)/b21-15+.
What are the key properties of 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea has a molecular weight of 377.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 98228966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).