4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione

C15H19N3S — CID 3469291

IUPAC4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione
SMILESCC1CCC(Nc2nc(=S)[nH]c3ccccc23)CC1
InChIInChI=1S/C15H19N3S/c1-10-6-8-11(9-7-10)16-14-12-4-2-3-5-13(12)17-15(19)18-14/h2-5,10-11H,6-9H2,1H3,(H2,16,17,18,19)
InChIKeyJZFACEDZBNANMC-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.28
Rot. Bonds2

About 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione

4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione (PubChem CID 3469291) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione
PubChem CID3469291
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione
SMILESCC1CCC(Nc2nc(=S)[nH]c3ccccc23)CC1
InChIInChI=1S/C15H19N3S/c1-10-6-8-11(9-7-10)16-14-12-4-2-3-5-13(12)17-15(19)18-14/h2-5,10-11H,6-9H2,1H3,(H2,16,17,18,19)
InChIKeyJZFACEDZBNANMC-UHFFFAOYSA-N
XLogP4.28
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione?
The IUPAC name of 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione (CID 3469291) is 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione?
The canonical SMILES for 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione is CC1CCC(Nc2nc(=S)[nH]c3ccccc23)CC1.
What is the InChIKey of 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione?
The InChIKey is JZFACEDZBNANMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10-6-8-11(9-7-10)16-14-12-4-2-3-5-13(12)17-15(19)18-14/h2-5,10-11H,6-9H2,1H3,(H2,16,17,18,19).
What are the key properties of 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione?
4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione has a molecular weight of 273.40 g/mol, XLogP of 4.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione is sourced from PubChem (CID 3469291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).