4-(2-ethylhexylamino)-1H-quinazoline-2-thione

C16H23N3S — CID 3412797

IUPAC4-(2-ethylhexylamino)-1H-quinazoline-2-thione
SMILESCCCCC(CC)CNc1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,17,18,19,20)
InChIKeySBWKYOSHHIHAQB-UHFFFAOYSA-N
MW289.45 g/mol
LogP4.92
Rot. Bonds7

About 4-(2-ethylhexylamino)-1H-quinazoline-2-thione

4-(2-ethylhexylamino)-1H-quinazoline-2-thione (PubChem CID 3412797) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 4-(2-ethylhexylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(2-ethylhexylamino)-1H-quinazoline-2-thione
PubChem CID3412797
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name4-(2-ethylhexylamino)-1H-quinazoline-2-thione
SMILESCCCCC(CC)CNc1nc(=S)[nH]c2ccccc12
InChIInChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,17,18,19,20)
InChIKeySBWKYOSHHIHAQB-UHFFFAOYSA-N
XLogP4.92
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Methylquinazoline-4-thiol
CID 727351
2-Phenylquinazoline-4(1H)-thione
CID 838258
2-(Propan-2-yl)-3,4-dihydroquinazoline-4-thione
CID 1085715
2-Cyclopropylquinazoline-4-thiol
CID 977351
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
2-Ethyl-1,2-dihydro-4-quinazolinamine
CID 10313340
2-Cyclobutyl-5-fluoro-1,2-dihydro-4-quinazolinamine
CID 11020380
4-(Benzylamino)-1,2-dihydroquinazolin-2-one
CID 25153233
4-(Methylamino)quinazoline-2-thiol
CID 2578179
N-[(Z)-amino(phenyl)methylidene]-N'-phenylthiourea
CID 9581708
N,N-dimethyl-1,4-dihydroquinazolin-2-amine
CID 12683497

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(2-ethylhexylamino)-1H-quinazoline-2-thione (CID 3412797) is 4-(2-ethylhexylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(2-ethylhexylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(2-ethylhexylamino)-1H-quinazoline-2-thione is CCCCC(CC)CNc1nc(=S)[nH]c2ccccc12.
What is the InChIKey of 4-(2-ethylhexylamino)-1H-quinazoline-2-thione?
The InChIKey is SBWKYOSHHIHAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-3-5-8-12(4-2)11-17-15-13-9-6-7-10-14(13)18-16(20)19-15/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-(2-ethylhexylamino)-1H-quinazoline-2-thione?
4-(2-ethylhexylamino)-1H-quinazoline-2-thione has a molecular weight of 289.45 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 3412797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).