1-cyclohexyl-3-[(E)-pentylideneamino]thiourea

C12H23N3S — CID 139953832

IUPAC1-cyclohexyl-3-[(E)-pentylideneamino]thiourea
SMILESCCCC/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C12H23N3S/c1-2-3-7-10-13-15-12(16)14-11-8-5-4-6-9-11/h10-11H,2-9H2,1H3,(H2,14,15,16)/b13-10+
InChIKeyJHVILUWHPOKOQT-JLHYYAGUSA-N
MW241.40 g/mol
LogP2.96
Rot. Bonds5

About 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea

1-cyclohexyl-3-[(E)-pentylideneamino]thiourea (PubChem CID 139953832) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-pentylideneamino]thiourea
PubChem CID139953832
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-cyclohexyl-3-[(E)-pentylideneamino]thiourea
SMILESCCCC/C=N/NC(=S)NC1CCCCC1
InChIInChI=1S/C12H23N3S/c1-2-3-7-10-13-15-12(16)14-11-8-5-4-6-9-11/h10-11H,2-9H2,1H3,(H2,14,15,16)/b13-10+
InChIKeyJHVILUWHPOKOQT-JLHYYAGUSA-N
XLogP2.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea (CID 139953832) is 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea is CCCC/C=N/NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea?
The InChIKey is JHVILUWHPOKOQT-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23N3S/c1-2-3-7-10-13-15-12(16)14-11-8-5-4-6-9-11/h10-11H,2-9H2,1H3,(H2,14,15,16)/b13-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea?
1-cyclohexyl-3-[(E)-pentylideneamino]thiourea has a molecular weight of 241.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-pentylideneamino]thiourea is sourced from PubChem (CID 139953832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).