(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate

C16H14N4OS — CID 135729671

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N4OS/c17-16(18-11-6-2-1-3-7-11)22-10-14-19-13-9-5-4-8-12(13)15(21)20-14/h1-9H,10H2,(H2,17,18)(H,19,20,21)
InChIKeyJEJKAWSBMSLMHI-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.80
Rot. Bonds3

About (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate

(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate (PubChem CID 135729671) has the molecular formula C16H14N4OS and a molecular weight of 310.38 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
PubChem CID135729671
Molecular FormulaC16H14N4OS
Molecular Weight310.38 g/mol
Exact Mass310.09
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H14N4OS/c17-16(18-11-6-2-1-3-7-11)22-10-14-19-13-9-5-4-8-12(13)15(21)20-14/h1-9H,10H2,(H2,17,18)(H,19,20,21)
InChIKeyJEJKAWSBMSLMHI-UHFFFAOYSA-N
XLogP2.80
TPSA84.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.80
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'-(3-chloro-4-fluorophenyl)carbamimidothioate
CID 135729742
methyl 4-oxo-2-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-3H-quinazoline-7-carboxylate
CID 135729673
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl N'-(4-chlorophenyl)carbamimidothioate
CID 135729696
(4-oxo-3H-quinazolin-2-yl)methyl N'-(2-methoxyethyl)carbamimidothioate
CID 135729720
(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
CID 135776697
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[(2-amino-2-oxoethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetic acid
CID 136776108
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
benzyl N'-phenylcarbamimidothioate
CID 8774856
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175701929
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate (CID 135729671) is (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate?
The InChIKey is JEJKAWSBMSLMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4OS/c17-16(18-11-6-2-1-3-7-11)22-10-14-19-13-9-5-4-8-12(13)15(21)20-14/h1-9H,10H2,(H2,17,18)(H,19,20,21).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate?
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate has a molecular weight of 310.38 g/mol, XLogP of 2.80, 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'-phenylcarbamimidothioate is sourced from PubChem (CID 135729671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).