(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate

C15H13N3OS3 — CID 137226333

IUPAC(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate
SMILESO=c1[nH]c(CSC(=S)NCc2cccs2)nc2ccccc12
InChIInChI=1S/C15H13N3OS3/c19-14-11-5-1-2-6-12(11)17-13(18-14)9-22-15(20)16-8-10-4-3-7-21-10/h1-7H,8-9H2,(H,16,20)(H,17,18,19)
InChIKeyNRTCSPXDFSVVEU-UHFFFAOYSA-N
MW347.49 g/mol
LogP3.29
Rot. Bonds4

About (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate

(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate (PubChem CID 137226333) has the molecular formula C15H13N3OS3 and a molecular weight of 347.49 g/mol. Its IUPAC name is (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate
PubChem CID137226333
Molecular FormulaC15H13N3OS3
Molecular Weight347.49 g/mol
Exact Mass347.02
IUPAC Name(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate
SMILESO=c1[nH]c(CSC(=S)NCc2cccs2)nc2ccccc12
InChIInChI=1S/C15H13N3OS3/c19-14-11-5-1-2-6-12(11)17-13(18-14)9-22-15(20)16-8-10-4-3-7-21-10/h1-7H,8-9H2,(H,16,20)(H,17,18,19)
InChIKeyNRTCSPXDFSVVEU-UHFFFAOYSA-N
XLogP3.29
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-3H-quinazolin-2-yl)methyl-bis(thiophen-2-ylmethyl)azanium
CID 135751190
(4-oxo-3H-quinazolin-2-yl)methyl N,N'-diethylcarbamimidothioate
CID 135776697
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 135429075
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dimethylquinoline-3-carboxylate
CID 18100278
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4-thiophen-2-ylbutanamide
CID 135767267
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
2-(3-methyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 5110121
3-(2-methoxyphenyl)-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-1-(thiophen-2-ylmethyl)urea
CID 135429181
3-(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 135623473
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate?
The IUPAC name of (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate (CID 137226333) is (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate.
What is the SMILES notation for (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate?
The canonical SMILES for (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate is O=c1[nH]c(CSC(=S)NCc2cccs2)nc2ccccc12.
What is the InChIKey of (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate?
The InChIKey is NRTCSPXDFSVVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3OS3/c19-14-11-5-1-2-6-12(11)17-13(18-14)9-22-15(20)16-8-10-4-3-7-21-10/h1-7H,8-9H2,(H,16,20)(H,17,18,19).
What are the key properties of (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate?
(4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate has a molecular weight of 347.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-quinazolin-2-yl)methyl N-(thiophen-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 137226333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).