3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile

C14H15N3S — CID 659065

IUPAC3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCc1cc(C)c2nc(SCCC#N)nc(C)c2c1
InChIInChI=1S/C14H15N3S/c1-9-7-10(2)13-12(8-9)11(3)16-14(17-13)18-6-4-5-15/h7-8H,4,6H2,1-3H3
InChIKeyGKRIVSNRCPVCKJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.56
Rot. Bonds3

About 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile

3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile (PubChem CID 659065) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile
PubChem CID659065
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile
SMILESCc1cc(C)c2nc(SCCC#N)nc(C)c2c1
InChIInChI=1S/C14H15N3S/c1-9-7-10(2)13-12(8-9)11(3)16-14(17-13)18-6-4-5-15/h7-8H,4,6H2,1-3H3
InChIKeyGKRIVSNRCPVCKJ-UHFFFAOYSA-N
XLogP3.56
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4,8-dimethylquinazolin-2-yl)guanidine
CID 2849032
2-Chloro-6-methyl-4-phenylquinazoline
CID 1897009
(2-Phenyl-quinazolin-4-ylsulfanyl)-acetonitrile
CID 3141919
N,N-dimethyl-2-(methylsulfanyl)-4-quinazolinamine
CID 3743824
4-((3-Methylbenzyl)thio)quinazoline
CID 7117226
4,6-Dimethyl-2-[(3-nitrophenyl)methylsulfanyl]quinazoline
CID 884699
N-(6-ethyl-4-methylquinazolin-2-yl)guanidine
CID 3122739
6-Ethylquinazoline-2,4-diamine
CID 44279139
1-(4,6-Dimethylquinazolin-2-yl)guanidine
CID 2835210
4-Methyl-2-[(4-nitrophenyl)methylsulfanyl]quinazoline
CID 695232
4,6,8-Trimethyl-2-(phenethylthio)quinazoline
CID 712225
[(4,6-Dimethyl-2-quinazolinyl)thio]acetic acid
CID 752288

Frequently Asked Questions

What is the IUPAC name of 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile?
The IUPAC name of 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile (CID 659065) is 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile is Cc1cc(C)c2nc(SCCC#N)nc(C)c2c1.
What is the InChIKey of 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile?
The InChIKey is GKRIVSNRCPVCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-9-7-10(2)13-12(8-9)11(3)16-14(17-13)18-6-4-5-15/h7-8H,4,6H2,1-3H3.
What are the key properties of 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile?
3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile has a molecular weight of 257.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6,8-trimethylquinazolin-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 659065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).