2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C14H13ClN2S — CID 106477548

IUPAC2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(Cc2cccc(Cl)c2)[nH]c2c1CCC2
InChIInChI=1S/C14H13ClN2S/c15-10-4-1-3-9(7-10)8-13-16-12-6-2-5-11(12)14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18)
InChIKeyBUFOEJUMZPCNQQ-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.87
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477548) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477548
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(Cc2cccc(Cl)c2)[nH]c2c1CCC2
InChIInChI=1S/C14H13ClN2S/c15-10-4-1-3-9(7-10)8-13-16-12-6-2-5-11(12)14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18)
InChIKeyBUFOEJUMZPCNQQ-UHFFFAOYSA-N
XLogP3.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477460
2-[(3,5-dimethylphenyl)methyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478675
2-[(2-chloro-6-fluorophenyl)methyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477261
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478553
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
2-[(4-chlorophenyl)sulfanylmethyl]-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478713
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436
2-[(3-chlorophenyl)methyl]-4,6-dimethyl-1H-benzimidazole
CID 82946873
2-[(3,4-dimethylphenyl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481653
6-[(3-chlorophenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 10610856
2-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477108
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477548) is 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(Cc2cccc(Cl)c2)[nH]c2c1CCC2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is BUFOEJUMZPCNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-10-4-1-3-9(7-10)8-13-16-12-6-2-5-11(12)14(18)17-13/h1,3-4,7H,2,5-6,8H2,(H,16,17,18).
What are the key properties of 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 276.79 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).