1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea

C18H27N3OS — CID 110536887

IUPAC1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
SMILESCC(C)COc1cccc(/C=N\NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C18H27N3OS/c1-14(2)13-22-17-10-6-7-15(11-17)12-19-21-18(23)20-16-8-4-3-5-9-16/h6-7,10-12,14,16H,3-5,8-9,13H2,1-2H3,(H2,20,21,23)/b19-12-
InChIKeyRRQZCABKGDRJHH-UNOMPAQXSA-N
MW333.50 g/mol
LogP3.85
Rot. Bonds6

About 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea (PubChem CID 110536887) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
PubChem CID110536887
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea
SMILESCC(C)COc1cccc(/C=N\NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C18H27N3OS/c1-14(2)13-22-17-10-6-7-15(11-17)12-19-21-18(23)20-16-8-4-3-5-9-16/h6-7,10-12,14,16H,3-5,8-9,13H2,1-2H3,(H2,20,21,23)/b19-12-
InChIKeyRRQZCABKGDRJHH-UNOMPAQXSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.85
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'}

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Related Compounds

1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538710
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
1-cyclohexyl-3-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536885
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
3-[(E)-(cyclopentylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 16748618
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-cyclohexyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135731239
1-cyclohexyl-3-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 7933914
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea (CID 110536887) is 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea is CC(C)COc1cccc(/C=N\NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
The InChIKey is RRQZCABKGDRJHH-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14(2)13-22-17-10-6-7-15(11-17)12-19-21-18(23)20-16-8-4-3-5-9-16/h6-7,10-12,14,16H,3-5,8-9,13H2,1-2H3,(H2,20,21,23)/b19-12-.
What are the key properties of 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea has a molecular weight of 333.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(Z)-[3-(2-methylpropoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 110536887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).