methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate

C12H14N4OS — CID 11265499

IUPACmethyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate
SMILESCS/C(=N\n1cnc2ccccc2c1=O)N(C)C
InChIInChI=1S/C12H14N4OS/c1-15(2)12(18-3)14-16-8-13-10-7-5-4-6-9(10)11(16)17/h4-8H,1-3H3/b14-12-
InChIKeyIDIZYPKLHLXJAK-OWBHPGMISA-N
MW262.34 g/mol
LogP1.44
Rot. Bonds1

About methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate

methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate (PubChem CID 11265499) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate
PubChem CID11265499
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Namemethyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate
SMILESCS/C(=N\n1cnc2ccccc2c1=O)N(C)C
InChIInChI=1S/C12H14N4OS/c1-15(2)12(18-3)14-16-8-13-10-7-5-4-6-9(10)11(16)17/h4-8H,1-3H3/b14-12-
InChIKeyIDIZYPKLHLXJAK-OWBHPGMISA-N
XLogP1.44
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]quinazolin-4-one
CID 29456276
3-(2,2-dihydroxypropyl)quinazolin-4-one
CID 142014716
3-[(E)-(3-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 18229360
3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 7719422
N-methyl-3-(4-oxoquinazolin-3-yl)-N-phenylpropanamide
CID 25298269
N-(4-oxoquinazolin-3-yl)pentanamide
CID 27757903
3-[(Z)-(4-butoxyphenyl)methylideneamino]quinazolin-4-one
CID 29456331
N-methyl-N-(2-methylpropyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 134058897
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
N-imidazo[4,5-c]quinolin-1-ylpropan-2-imine
CID 21075782
3-propylquinazolin-4-one
CID 529124
N-[(4-fluorophenyl)methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272205

Frequently Asked Questions

What is the IUPAC name of methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate?
The IUPAC name of methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate (CID 11265499) is methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate.
What is the SMILES notation for methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate?
The canonical SMILES for methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate is CS/C(=N\n1cnc2ccccc2c1=O)N(C)C.
What is the InChIKey of methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate?
The InChIKey is IDIZYPKLHLXJAK-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14N4OS/c1-15(2)12(18-3)14-16-8-13-10-7-5-4-6-9(10)11(16)17/h4-8H,1-3H3/b14-12-.
What are the key properties of methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate?
methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate has a molecular weight of 262.34 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N,N-dimethyl-N'-(4-oxoquinazolin-3-yl)carbamimidothioate is sourced from PubChem (CID 11265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).