3-iodo-2-methylsulfanyl-4H-quinazoline

C9H9IN2S — CID 163198633

IUPAC3-iodo-2-methylsulfanyl-4H-quinazoline
SMILESCSC1=Nc2ccccc2CN1I
InChIInChI=1S/C9H9IN2S/c1-13-9-11-8-5-3-2-4-7(8)6-12(9)10/h2-5H,6H2,1H3
InChIKeyYRLRPPLJBSMMJC-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.20
Rot. Bonds

About 3-iodo-2-methylsulfanyl-4H-quinazoline

3-iodo-2-methylsulfanyl-4H-quinazoline (PubChem CID 163198633) has the molecular formula C9H9IN2S and a molecular weight of 304.16 g/mol. Its IUPAC name is 3-iodo-2-methylsulfanyl-4H-quinazoline.

Molecular Properties

Compound Name3-iodo-2-methylsulfanyl-4H-quinazoline
PubChem CID163198633
Molecular FormulaC9H9IN2S
Molecular Weight304.16 g/mol
Exact Mass303.95
IUPAC Name3-iodo-2-methylsulfanyl-4H-quinazoline
SMILESCSC1=Nc2ccccc2CN1I
InChIInChI=1S/C9H9IN2S/c1-13-9-11-8-5-3-2-4-7(8)6-12(9)10/h2-5H,6H2,1H3
InChIKeyYRLRPPLJBSMMJC-UHFFFAOYSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-(2-Methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2064062
4-methyl-N-(2-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 16196028
Diethyl{2-[4-phenyl-2-(phenylazamethylene)(1,3-thiazolin-3-yl)]ethyl}amine
CID 1537448
(Z)-methyl 5,5-dimethyl-2-(o-tolylimino)-1,3-thiazinane-3-carbodithioate
CID 44441195
N-(2-methylphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2384869
3-Methyl-4(3H)-quinazolinethione
CID 261671
5-methyl-N-(2-methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2802273
1-Methyl-4(1H)-quinazolinethione
CID 261672
4-Thiazoline, 4-(4-fluorophenyl)-3-methyl-2-(phenylimino)-
CID 625006
methyl N'-[(2-amino-6-fluorophenyl)methyl]-N-cyanocarbamimidothioate
CID 2805837
methyl N'-methyl-N-(2-methylphenyl)carbamimidothioate
CID 421680
3-(Methylethyl)-4-phenyl-2-(phenylazamethylene)-1,3-thiazoline
CID 716478

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-methylsulfanyl-4H-quinazoline?
The IUPAC name of 3-iodo-2-methylsulfanyl-4H-quinazoline (CID 163198633) is 3-iodo-2-methylsulfanyl-4H-quinazoline.
What is the SMILES notation for 3-iodo-2-methylsulfanyl-4H-quinazoline?
The canonical SMILES for 3-iodo-2-methylsulfanyl-4H-quinazoline is CSC1=Nc2ccccc2CN1I.
What is the InChIKey of 3-iodo-2-methylsulfanyl-4H-quinazoline?
The InChIKey is YRLRPPLJBSMMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN2S/c1-13-9-11-8-5-3-2-4-7(8)6-12(9)10/h2-5H,6H2,1H3.
What are the key properties of 3-iodo-2-methylsulfanyl-4H-quinazoline?
3-iodo-2-methylsulfanyl-4H-quinazoline has a molecular weight of 304.16 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-methylsulfanyl-4H-quinazoline is sourced from PubChem (CID 163198633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).