4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline

C12H14N2S — CID 2948688

IUPAC4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESC#CCSc1nc(C)c2c(n1)CCCC2
InChIInChI=1S/C12H14N2S/c1-3-8-15-12-13-9(2)10-6-4-5-7-11(10)14-12/h1H,4-8H2,2H3
InChIKeyGQFVIXAOYMBYAO-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.39
Rot. Bonds2

About 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline

4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline (PubChem CID 2948688) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline
PubChem CID2948688
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline
SMILESC#CCSc1nc(C)c2c(n1)CCCC2
InChIInChI=1S/C12H14N2S/c1-3-8-15-12-13-9(2)10-6-4-5-7-11(10)14-12/h1H,4-8H2,2H3
InChIKeyGQFVIXAOYMBYAO-UHFFFAOYSA-N
XLogP2.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
CID 2726820
4-Methyl-5,6,7,8-tetrahydroquinazolin-2-amine
CID 4962065
6-Methyl-2-methylsulfanyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 9550059
Methyl [(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetate
CID 2948432
2-{[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl}acetic acid
CID 4182022
2-Methylsulfonyl-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
CID 3242158
Sodium 2-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetate
CID 23667891
4-Methyl-2-(methylthio)-5,6,7,8-tetrahydroquinazoline
CID 6460358
2,4-Dimethyl-5,6,7,8-tetrahydroquinazoline
CID 13111293
4-Quinazolinamine, 5,6,7,8-tetrahydro-2-(methylthio)-
CID 12718629
2-[[4-(Trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]acetamide
CID 4580230
4-chloro-2-ethylsulfanyl-8,8-difluoro-6,7-dihydro-5H-quinazoline
CID 142062256

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline (CID 2948688) is 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline is C#CCSc1nc(C)c2c(n1)CCCC2.
What is the InChIKey of 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline?
The InChIKey is GQFVIXAOYMBYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-3-8-15-12-13-9(2)10-6-4-5-7-11(10)14-12/h1H,4-8H2,2H3.
What are the key properties of 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline?
4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline has a molecular weight of 218.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-prop-2-ynylsulfanyl-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 2948688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).