2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C17H19N3OS — CID 1083055

IUPAC2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1
InChIInChI=1S/C17H19N3OS/c1-11-5-4-6-12(9-11)16-19-14-8-3-2-7-13(14)17(20-16)22-10-15(18)21/h4-6,9H,2-3,7-8,10H2,1H3,(H2,18,21)
InChIKeyZPXBKQHHIPXSQZ-UHFFFAOYSA-N
MW313.43 g/mol
LogP2.91
Rot. Bonds4

About 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 1083055) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID1083055
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1
InChIInChI=1S/C17H19N3OS/c1-11-5-4-6-12(9-11)16-19-14-8-3-2-7-13(14)17(20-16)22-10-15(18)21/h4-6,9H,2-3,7-8,10H2,1H3,(H2,18,21)
InChIKeyZPXBKQHHIPXSQZ-UHFFFAOYSA-N
XLogP2.91
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 1083055) is 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is Cc1cccc(-c2nc3c(c(SCC(N)=O)n2)CCCC3)c1.
What is the InChIKey of 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is ZPXBKQHHIPXSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-5-4-6-12(9-11)16-19-14-8-3-2-7-13(14)17(20-16)22-10-15(18)21/h4-6,9H,2-3,7-8,10H2,1H3,(H2,18,21).
What are the key properties of 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 313.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 1083055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).