2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

C8H10ClN3S — CID 106482667

IUPAC2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(CCl)[nH]c2c1CNCC2
InChIInChI=1S/C8H10ClN3S/c9-3-7-11-6-1-2-10-4-5(6)8(13)12-7/h10H,1-4H2,(H,11,12,13)
InChIKeyVSRMBMDELWOWEM-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.52
Rot. Bonds1

About 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione

2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (PubChem CID 106482667) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
PubChem CID106482667
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
SMILESS=c1nc(CCl)[nH]c2c1CNCC2
InChIInChI=1S/C8H10ClN3S/c9-3-7-11-6-1-2-10-4-5(6)8(13)12-7/h10H,1-4H2,(H,11,12,13)
InChIKeyVSRMBMDELWOWEM-UHFFFAOYSA-N
XLogP1.52
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1,5,7,8-tetrahydropyrano[4,3-d]pyrimidine-4-thione
CID 106482412
2-(2,2,3,3-tetrafluoropropoxymethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482732
2-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482817
2-[(2-bromophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482859
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482820
2-(4-propylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482825
2-(1,3-thiazol-4-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482874
2-(3-ethylcyclohexyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482863
2-(2-ethoxybutan-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482676
2-(3-chloro-2-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482764
2-(1,4-dimethylpiperazin-2-yl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482720
2-(chloromethyl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 83949413

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The IUPAC name of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione (CID 106482667) is 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione.
What is the SMILES notation for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The canonical SMILES for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is S=c1nc(CCl)[nH]c2c1CNCC2.
What is the InChIKey of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
The InChIKey is VSRMBMDELWOWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c9-3-7-11-6-1-2-10-4-5(6)8(13)12-7/h10H,1-4H2,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione?
2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione has a molecular weight of 215.71 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione is sourced from PubChem (CID 106482667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).