3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione

C12H17NS — CID 87883565

IUPAC3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=C(NC2CCCCC2)C=CC1
InChIInChI=1S/C12H17NS/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h4,7,9-10,13H,1-3,5-6,8H2
InChIKeyOGCAZHCFVHRZMT-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.12
Rot. Bonds2

About 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione

3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione (PubChem CID 87883565) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione
PubChem CID87883565
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione
SMILESS=C1C=C(NC2CCCCC2)C=CC1
InChIInChI=1S/C12H17NS/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h4,7,9-10,13H,1-3,5-6,8H2
InChIKeyOGCAZHCFVHRZMT-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione?
The IUPAC name of 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione (CID 87883565) is 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione is S=C1C=C(NC2CCCCC2)C=CC1.
What is the InChIKey of 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione?
The InChIKey is OGCAZHCFVHRZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c14-12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h4,7,9-10,13H,1-3,5-6,8H2.
What are the key properties of 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione?
3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione has a molecular weight of 207.34 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)cyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87883565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).