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

C14H18N4OS — CID 135776697

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N4OS/c1-3-15-14(16-4-2)20-9-12-17-11-8-6-5-7-10(11)13(19)18-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyVJQAUTNINJRSPJ-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.14
Rot. Bonds4

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

(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate (PubChem CID 135776697) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
PubChem CID135776697
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
SMILESCC/N=C(\NCC)SCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C14H18N4OS/c1-3-15-14(16-4-2)20-9-12-17-11-8-6-5-7-10(11)13(19)18-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18,19)
InChIKeyVJQAUTNINJRSPJ-UHFFFAOYSA-N
XLogP2.14
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.14
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'-(2-methoxyethyl)carbamimidothioate
CID 135729720
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
N-ethyl-2-[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]acetamide
CID 135824653
(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate
CID 137226333
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
3-[3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanoylamino]propanoic acid
CID 136948101
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate (CID 135776697) is (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate is CC/N=C(\NCC)SCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate?
The InChIKey is VJQAUTNINJRSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-3-15-14(16-4-2)20-9-12-17-11-8-6-5-7-10(11)13(19)18-12/h5-8H,3-4,9H2,1-2H3,(H,15,16)(H,17,18,19).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate?
(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate has a molecular weight of 290.39 g/mol, XLogP of 2.14, 4 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,N'-diethylcarbamimidothioate is sourced from PubChem (CID 135776697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).