1-cyclohexyl-3-(cyclohexylideneamino)thiourea

C13H23N3S — CID 4226658

IUPAC1-cyclohexyl-3-(cyclohexylideneamino)thiourea
SMILESS=C(NN=C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H23N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h11H,1-10H2,(H2,14,16,17)
InChIKeyLUPIGUBOEWWXEO-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.10
Rot. Bonds2

About 1-cyclohexyl-3-(cyclohexylideneamino)thiourea

1-cyclohexyl-3-(cyclohexylideneamino)thiourea (PubChem CID 4226658) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-(cyclohexylideneamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(cyclohexylideneamino)thiourea
PubChem CID4226658
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-cyclohexyl-3-(cyclohexylideneamino)thiourea
SMILESS=C(NN=C1CCCCC1)NC1CCCCC1
InChIInChI=1S/C13H23N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h11H,1-10H2,(H2,14,16,17)
InChIKeyLUPIGUBOEWWXEO-UHFFFAOYSA-N
XLogP3.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(cyclohexylideneamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(cyclohexylideneamino)thiourea (CID 4226658) is 1-cyclohexyl-3-(cyclohexylideneamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(cyclohexylideneamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(cyclohexylideneamino)thiourea is S=C(NN=C1CCCCC1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(cyclohexylideneamino)thiourea?
The InChIKey is LUPIGUBOEWWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h11H,1-10H2,(H2,14,16,17).
What are the key properties of 1-cyclohexyl-3-(cyclohexylideneamino)thiourea?
1-cyclohexyl-3-(cyclohexylideneamino)thiourea has a molecular weight of 253.41 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(cyclohexylideneamino)thiourea is sourced from PubChem (CID 4226658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).