1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one

C13H21N3OS — CID 44961193

IUPAC1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCN(C)CCCn1c2c(c(=S)[nH]c1=O)CCCC2
InChIInChI=1S/C13H21N3OS/c1-15(2)8-5-9-16-11-7-4-3-6-10(11)12(18)14-13(16)17/h3-9H2,1-2H3,(H,14,17,18)
InChIKeyQNKCZMJUSRKSDR-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.74
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one

1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 44961193) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID44961193
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one
SMILESCN(C)CCCn1c2c(c(=S)[nH]c1=O)CCCC2
InChIInChI=1S/C13H21N3OS/c1-15(2)8-5-9-16-11-7-4-3-6-10(11)12(18)14-13(16)17/h3-9H2,1-2H3,(H,14,17,18)
InChIKeyQNKCZMJUSRKSDR-UHFFFAOYSA-N
XLogP1.74
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one (CID 44961193) is 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one is CN(C)CCCn1c2c(c(=S)[nH]c1=O)CCCC2.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is QNKCZMJUSRKSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-15(2)8-5-9-16-11-7-4-3-6-10(11)12(18)14-13(16)17/h3-9H2,1-2H3,(H,14,17,18).
What are the key properties of 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one?
1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 44961193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).