1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea

C17H23N3OS — CID 4115891

IUPAC1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cccc(C=NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h2,6-7,10,12-13,15H,1,3-5,8-9,11H2,(H2,19,20,22)
InChIKeyMULIWJCSUWXYMN-UHFFFAOYSA-N
MW317.46 g/mol
LogP3.38
Rot. Bonds6

About 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea (PubChem CID 4115891) has the molecular formula C17H23N3OS and a molecular weight of 317.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
PubChem CID4115891
Molecular FormulaC17H23N3OS
Molecular Weight317.46 g/mol
Exact Mass317.16
IUPAC Name1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
SMILESC=CCOc1cccc(C=NNC(=S)NC2CCCCC2)c1
InChIInChI=1S/C17H23N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h2,6-7,10,12-13,15H,1,3-5,8-9,11H2,(H2,19,20,22)
InChIKeyMULIWJCSUWXYMN-UHFFFAOYSA-N
XLogP3.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-propoxyphenyl)methylideneamino]thiourea
CID 112538710
1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536887
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-cyclopropyl-3-(3-prop-2-enoxyphenyl)thiourea
CID 47511985
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6178901
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-cyclohexylthiourea
CID 6861405

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea (CID 4115891) is 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea is C=CCOc1cccc(C=NNC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
The InChIKey is MULIWJCSUWXYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h2,6-7,10,12-13,15H,1,3-5,8-9,11H2,(H2,19,20,22).
What are the key properties of 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea has a molecular weight of 317.46 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4115891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).