4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine

C14H18N4S — CID 80596359

IUPAC4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine
SMILESNc1ccc2c(NCC3CCCCS3)ncnc2c1
InChIInChI=1S/C14H18N4S/c15-10-4-5-12-13(7-10)17-9-18-14(12)16-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8,15H2,(H,16,17,18)
InChIKeySZJCZXLYQOBRDJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.91
Rot. Bonds3

About 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine

4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine (PubChem CID 80596359) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine.

Molecular Properties

Compound Name4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine
PubChem CID80596359
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine
SMILESNc1ccc2c(NCC3CCCCS3)ncnc2c1
InChIInChI=1S/C14H18N4S/c15-10-4-5-12-13(7-10)17-9-18-14(12)16-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8,15H2,(H,16,17,18)
InChIKeySZJCZXLYQOBRDJ-UHFFFAOYSA-N
XLogP2.91
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine?
The IUPAC name of 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine (CID 80596359) is 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine.
What is the SMILES notation for 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine?
The canonical SMILES for 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine is Nc1ccc2c(NCC3CCCCS3)ncnc2c1.
What is the InChIKey of 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine?
The InChIKey is SZJCZXLYQOBRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c15-10-4-5-12-13(7-10)17-9-18-14(12)16-8-11-3-1-2-6-19-11/h4-5,7,9,11H,1-3,6,8,15H2,(H,16,17,18).
What are the key properties of 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine?
4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine has a molecular weight of 274.39 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(thian-2-ylmethyl)quinazoline-4,7-diamine is sourced from PubChem (CID 80596359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).