2,4-bis(butylsulfanyl)quinazoline

C16H22N2S2 — CID 154338334

IUPAC2,4-bis(butylsulfanyl)quinazoline
SMILESCCCCSc1nc(SCCCC)c2ccccc2n1
InChIInChI=1S/C16H22N2S2/c1-3-5-11-19-15-13-9-7-8-10-14(13)17-16(18-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyRGYAKPNFWLKEPL-UHFFFAOYSA-N
MW306.50 g/mol
LogP5.41
Rot. Bonds8

About 2,4-bis(butylsulfanyl)quinazoline

2,4-bis(butylsulfanyl)quinazoline (PubChem CID 154338334) has the molecular formula C16H22N2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 2,4-bis(butylsulfanyl)quinazoline.

Molecular Properties

Compound Name2,4-bis(butylsulfanyl)quinazoline
PubChem CID154338334
Molecular FormulaC16H22N2S2
Molecular Weight306.50 g/mol
Exact Mass306.12
IUPAC Name2,4-bis(butylsulfanyl)quinazoline
SMILESCCCCSc1nc(SCCCC)c2ccccc2n1
InChIInChI=1S/C16H22N2S2/c1-3-5-11-19-15-13-9-7-8-10-14(13)17-16(18-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyRGYAKPNFWLKEPL-UHFFFAOYSA-N
XLogP5.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 55.41
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

2-butylsulfanyl-4-[(2-methoxy-5-methylphenyl)methyl]quinazoline
CID 20650417
9-butylacridine
CID 606127
1-butylsulfanyl-4-(4-methylphenyl)phthalazine
CID 6407380
3-butylsulfanyl-1H-quinoxaline-2-thione
CID 13142853
2-butylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 78815225
4-(3-methylbutylsulfanyl)-N-propylquinazolin-2-amine
CID 107765966
N,N-diethyl-2-(2-hydrazinylquinazolin-4-yl)sulfanylethanamine
CID 80930019
(E)-but-2-enedioic acid;2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline
CID 6449173
2-heptylsulfanyl-3H-quinazolin-4-one
CID 135464963
2-hexylsulfanyl-3H-quinazolin-4-one
CID 135492059
2-chloro-4-(2-methoxyethylsulfanyl)quinazoline
CID 62476840
3-butylsulfanylquinoline
CID 118174551

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(butylsulfanyl)quinazoline?
The IUPAC name of 2,4-bis(butylsulfanyl)quinazoline (CID 154338334) is 2,4-bis(butylsulfanyl)quinazoline.
What is the SMILES notation for 2,4-bis(butylsulfanyl)quinazoline?
The canonical SMILES for 2,4-bis(butylsulfanyl)quinazoline is CCCCSc1nc(SCCCC)c2ccccc2n1.
What is the InChIKey of 2,4-bis(butylsulfanyl)quinazoline?
The InChIKey is RGYAKPNFWLKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S2/c1-3-5-11-19-15-13-9-7-8-10-14(13)17-16(18-15)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 2,4-bis(butylsulfanyl)quinazoline?
2,4-bis(butylsulfanyl)quinazoline has a molecular weight of 306.50 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(butylsulfanyl)quinazoline is sourced from PubChem (CID 154338334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).