1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea

C17H25N3OS — CID 112538710

IUPAC1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cccc(/C=N\NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C17H25N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H2,19,20,22)/b18-13-
InChIKeyPZEWKZMELMCNQX-AQTBWJFISA-N
MW319.47 g/mol
LogP3.61
Rot. Bonds6

About 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea (PubChem CID 112538710) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
PubChem CID112538710
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
SMILESCCCOc1cccc(/C=N\NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C17H25N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H2,19,20,22)/b18-13-
InChIKeyPZEWKZMELMCNQX-AQTBWJFISA-N
XLogP3.61
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.61
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-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536887
1-cyclohexyl-3-[(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 4115891
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-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
[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-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea (CID 112538710) is 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea is CCCOc1cccc(/C=N\NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
The InChIKey is PZEWKZMELMCNQX-AQTBWJFISA-N. The full InChI is InChI=1S/C17H25N3OS/c1-2-11-21-16-10-6-7-14(12-16)13-18-20-17(22)19-15-8-4-3-5-9-15/h6-7,10,12-13,15H,2-5,8-9,11H2,1H3,(H2,19,20,22)/b18-13-.
What are the key properties of 1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea has a molecular weight of 319.47 g/mol, XLogP of 3.61, 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-propoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 112538710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).