2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one

C14H17N3OS — CID 136991880

IUPAC2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNC2CCCSC2)nc2ccccc12
InChIInChI=1S/C14H17N3OS/c18-14-11-5-1-2-6-12(11)16-13(17-14)8-15-10-4-3-7-19-9-10/h1-2,5-6,10,15H,3-4,7-9H2,(H,16,17,18)
InChIKeyOTHKIZHMRBCGBO-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.91
Rot. Bonds3

About 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one

2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136991880) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
PubChem CID136991880
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CNC2CCCSC2)nc2ccccc12
InChIInChI=1S/C14H17N3OS/c18-14-11-5-1-2-6-12(11)16-13(17-14)8-15-10-4-3-7-19-9-10/h1-2,5-6,10,15H,3-4,7-9H2,(H,16,17,18)
InChIKeyOTHKIZHMRBCGBO-UHFFFAOYSA-N
XLogP1.91
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bicyclo[2.2.1]heptanylamino)methyl]-3H-quinazolin-4-one
CID 135996453
N-(1H-benzimidazol-2-ylmethyl)cyclobutanamine
CID 78991541
N-(1H-benzimidazol-2-ylmethyl)thian-4-amine
CID 78911306
2-[[(3-methylcyclohexyl)methylamino]methyl]-3H-quinazolin-4-one
CID 136786638
(3S)-6,6-dimethyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 137036840
2-[2-[3-(methylamino)piperidin-1-yl]ethyl]-3H-quinazolin-4-one;hydrochloride
CID 137136922
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-oxo-3H-quinazolin-2-yl)methyl]urea
CID 167985401
2-N-[(3S)-thian-3-yl]quinazoline-2,4-diamine
CID 97250083
2-[[cycloheptyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135850085
N-[(4-oxo-3H-quinazolin-2-yl)methyl]piperidine-1-sulfonamide
CID 154764510
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-3H-quinazolin-4-one
CID 135754002
2-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889

Frequently Asked Questions

What is the IUPAC name of 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one (CID 136991880) is 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one is O=c1[nH]c(CNC2CCCSC2)nc2ccccc12.
What is the InChIKey of 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is OTHKIZHMRBCGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c18-14-11-5-1-2-6-12(11)16-13(17-14)8-15-10-4-3-7-19-9-10/h1-2,5-6,10,15H,3-4,7-9H2,(H,16,17,18).
What are the key properties of 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one?
2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 275.38 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(thian-3-ylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136991880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).