(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate

C16H12ClFN4OS — CID 135729742

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(F)c(Cl)c1)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12ClFN4OS/c17-11-7-9(5-6-12(11)18)20-16(19)24-8-14-21-13-4-2-1-3-10(13)15(23)22-14/h1-7H,8H2,(H2,19,20)(H,21,22,23)
InChIKeyDBHQJIXYUXGSPK-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.60
Rot. Bonds3

About (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate

(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate (PubChem CID 135729742) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
PubChem CID135729742
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate
SMILESN/C(=N\c1ccc(F)c(Cl)c1)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H12ClFN4OS/c17-11-7-9(5-6-12(11)18)20-16(19)24-8-14-21-13-4-2-1-3-10(13)15(23)22-14/h1-7H,8H2,(H2,19,20)(H,21,22,23)
InChIKeyDBHQJIXYUXGSPK-UHFFFAOYSA-N
XLogP3.60
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485
[2-(2-oxobutyl)phenyl]methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate;hydrobromide
CID 159573340
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467361
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
CID 135776697
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
1-butyl-3-(3-chloro-4-fluorophenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]thiourea
CID 135789226

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate (CID 135729742) is (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate is N/C(=N\c1ccc(F)c(Cl)c1)SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
The InChIKey is DBHQJIXYUXGSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c17-11-7-9(5-6-12(11)18)20-16(19)24-8-14-21-13-4-2-1-3-10(13)15(23)22-14/h1-7H,8H2,(H2,19,20)(H,21,22,23).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate?
(4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate has a molecular weight of 362.82 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl N'-(3-chloro-4-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 135729742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).