1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride

C15H20ClN3O3S — CID 89557446

IUPAC1-(3-aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
SMILESCOC1=C(C=C(C=C1)C2=CC(=O)NC(=S)N2CCCN)OC.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-20-12-5-4-10(8-13(12)21-2)11-9-14(19)17-15(22)18(11)7-3-6-16;/h4-5,8-9H,3,6-7,16H2,1-2H3,(H,17,19,22);1H
InChIKeyWCNFZBJPBWNTCP-UHFFFAOYSA-N
MW357.90 g/mol
LogP—
Rot. Bonds6

About 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride

1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride (PubChem CID 89557446) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.90 g/mol. Its IUPAC name is 1-(3-aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
PubChem CID89557446
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.90 g/mol
Exact Mass357.09
IUPAC Name1-(3-aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride
SMILESCOC1=C(C=C(C=C1)C2=CC(=O)NC(=S)N2CCCN)OC.Cl
InChIInChI=1S/C15H19N3O3S.ClH/c1-20-12-5-4-10(8-13(12)21-2)11-9-14(19)17-15(22)18(11)7-3-6-16;/h4-5,8-9H,3,6-7,16H2,1-2H3,(H,17,19,22);1H
InChIKeyWCNFZBJPBWNTCP-UHFFFAOYSA-N
XLogP—
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity455

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride?
The IUPAC name of 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride (CID 89557446) is 1-(3-aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride.
What is the SMILES notation for 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride?
The canonical SMILES for 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride is COC1=C(C=C(C=C1)C2=CC(=O)NC(=S)N2CCCN)OC.Cl.
What is the InChIKey of 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride?
The InChIKey is WCNFZBJPBWNTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S.ClH/c1-20-12-5-4-10(8-13(12)21-2)11-9-14(19)17-15(22)18(11)7-3-6-16;/h4-5,8-9H,3,6-7,16H2,1-2H3,(H,17,19,22);1H.
What are the key properties of 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride?
1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride has a molecular weight of 357.90 g/mol, XLogP of not available, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-Aminopropyl)-6-(3,4-dimethoxyphenyl)-2-sulfanylidenepyrimidin-4-one;hydrochloride is sourced from PubChem (CID 89557446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).