4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline

C24H18N4S2 — CID 4851541

IUPAC4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
SMILESc1ccc2c(SCc3ccc(CSc4ncnc5ccccc45)cc3)ncnc2c1
InChIInChI=1S/C24H18N4S2/c1-3-7-21-19(5-1)23(27-15-25-21)29-13-17-9-11-18(12-10-17)14-30-24-20-6-2-4-8-22(20)26-16-28-24/h1-12,15-16H,13-14H2
InChIKeyPDXSKEDFWPTOCN-UHFFFAOYSA-N
MW426.57 g/mol
LogP6.16
Rot. Bonds6

About 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline

4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline (PubChem CID 4851541) has the molecular formula C24H18N4S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline.

Molecular Properties

Compound Name4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
PubChem CID4851541
Molecular FormulaC24H18N4S2
Molecular Weight426.57 g/mol
Exact Mass426.10
IUPAC Name4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline
SMILESc1ccc2c(SCc3ccc(CSc4ncnc5ccccc45)cc3)ncnc2c1
InChIInChI=1S/C24H18N4S2/c1-3-7-21-19(5-1)23(27-15-25-21)29-13-17-9-11-18(12-10-17)14-30-24-20-6-2-4-8-22(20)26-16-28-24/h1-12,15-16H,13-14H2
InChIKeyPDXSKEDFWPTOCN-UHFFFAOYSA-N
XLogP6.16
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-methylphenyl)methylsulfanyl]quinazoline
CID 2377234
4-(quinazolin-4-ylsulfanylmethyl)benzoic acid
CID 60625185
4-[[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]methylsulfanyl]quinazoline
CID 71583995
4-[(3-bromo-4-methoxyphenyl)methylsulfanyl]quinazoline
CID 60675179
4-(quinolin-2-ylmethylsulfanyl)quinazoline
CID 6919194
4-(3-bromopropylsulfanyl)quinazoline
CID 60895646
3-quinazolin-4-ylsulfanylpropan-1-amine
CID 60895823
5-chloro-4-(quinazolin-4-ylsulfanylmethyl)thiadiazole
CID 29376689
4-[(2-chloro-4,5-difluorophenyl)methylsulfanyl]quinazoline
CID 5305312
4-(2-phenoxyethylsulfanyl)quinazoline
CID 78761284
3-quinazolin-4-ylsulfanylpropanoic acid
CID 723893
4-[(4-chlorophenyl)methylsulfanyl]quinazolin-7-amine
CID 114790237

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline?
The IUPAC name of 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline (CID 4851541) is 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline.
What is the SMILES notation for 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline?
The canonical SMILES for 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline is c1ccc2c(SCc3ccc(CSc4ncnc5ccccc45)cc3)ncnc2c1.
What is the InChIKey of 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline?
The InChIKey is PDXSKEDFWPTOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4S2/c1-3-7-21-19(5-1)23(27-15-25-21)29-13-17-9-11-18(12-10-17)14-30-24-20-6-2-4-8-22(20)26-16-28-24/h1-12,15-16H,13-14H2.
What are the key properties of 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline?
4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline has a molecular weight of 426.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(quinazolin-4-ylsulfanylmethyl)phenyl]methylsulfanyl]quinazoline is sourced from PubChem (CID 4851541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).