2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione

C14H13ClN2S — CID 106478553

IUPAC2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18)
InChIKeyHGUYVMYBSNKHKZ-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.26
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione

2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (PubChem CID 106478553) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
PubChem CID106478553
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CC2)[nH]c(Cc2cccc(Cl)c2)n1
InChIInChI=1S/C14H13ClN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18)
InChIKeyHGUYVMYBSNKHKZ-UHFFFAOYSA-N
XLogP4.26
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.26
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-benzyl-6-cyclopropyl-1H-pyrimidine-4-thione
CID 106478384
6-cyclopropyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478559
6-cyclopropyl-2-[(2,6-dichlorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106478452
6-cyclopentyl-2-[(3-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106482009
2-[(3-chlorophenyl)methyl]-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477548
2-[(4-chlorophenyl)sulfanylmethyl]-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106481920
5-bromo-2-[(3-chlorophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480727
6-cyclopropyl-2-naphthalen-1-yl-1H-pyrimidine-4-thione
CID 106478535
2-[(3-chlorophenyl)methyl]-4-hydroxy-5-methyl-1H-pyrimidin-6-one
CID 63613611
2-[(3-chlorophenyl)methyl]-4,6-dimethyl-1H-benzimidazole
CID 82946873
6-cyclopentyl-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106482015
6-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-3-methyl-5H-pyrrolo[2,3-b]pyrazine
CID 92563327

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione (CID 106478553) is 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is S=c1cc(C2CC2)[nH]c(Cc2cccc(Cl)c2)n1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
The InChIKey is HGUYVMYBSNKHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-11-3-1-2-9(6-11)7-13-16-12(10-4-5-10)8-14(18)17-13/h1-3,6,8,10H,4-5,7H2,(H,16,17,18).
What are the key properties of 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione?
2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione has a molecular weight of 276.79 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-6-cyclopropyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).