2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide

C9H9N3OS — CID 90749748

IUPAC2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)NC(=S)NC2
InChIInChI=1S/C9H9N3OS/c10-8(13)5-1-2-6-4-11-9(14)12-7(6)3-5/h1-3H,4H2,(H2,10,13)(H2,11,12,14)
InChIKeyFCKHDSRFAPTNAO-UHFFFAOYSA-N
MW207.26 g/mol
LogP0.59
Rot. Bonds1

About 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide

2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide (PubChem CID 90749748) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide
PubChem CID90749748
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide
SMILESNC(=O)c1ccc2c(c1)NC(=S)NC2
InChIInChI=1S/C9H9N3OS/c10-8(13)5-1-2-6-4-11-9(14)12-7(6)3-5/h1-3H,4H2,(H2,10,13)(H2,11,12,14)
InChIKeyFCKHDSRFAPTNAO-UHFFFAOYSA-N
XLogP0.59
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide?
The IUPAC name of 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide (CID 90749748) is 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide?
The canonical SMILES for 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide is NC(=O)c1ccc2c(c1)NC(=S)NC2.
What is the InChIKey of 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide?
The InChIKey is FCKHDSRFAPTNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-8(13)5-1-2-6-4-11-9(14)12-7(6)3-5/h1-3H,4H2,(H2,10,13)(H2,11,12,14).
What are the key properties of 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide?
2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide has a molecular weight of 207.26 g/mol, XLogP of 0.59, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3,4-dihydro-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 90749748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).