2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

C14H14Cl2N2S — CID 106475153

IUPAC2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-2-3-10-8-14(19)18-13(17-10)7-9-4-5-11(15)12(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyNLSYCSIGXDYQNN-UHFFFAOYSA-N
MW313.25 g/mol
LogP4.99
Rot. Bonds4

About 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione

2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475153) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475153
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(Cc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C14H14Cl2N2S/c1-2-3-10-8-14(19)18-13(17-10)7-9-4-5-11(15)12(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18,19)
InChIKeyNLSYCSIGXDYQNN-UHFFFAOYSA-N
XLogP4.99
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.25
LogP ≤ 54.99
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-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475240
6-ethyl-2-[(4-fluorophenyl)methyl]-1H-pyrimidine-4-thione
CID 106476052
2-[(2-methoxyphenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475189
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
2-[(3-chlorophenyl)sulfanylmethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475206
2-[(2,4-dichlorophenyl)methyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476244
2-(4-methylphenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076925
2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
CID 106476426
2-(3-chlorophenyl)-6-propyl-1H-pyrimidine-4-thione
CID 94076991
6-chloro-2-[(3,4-dichlorophenyl)methyl]-1H-benzimidazole
CID 60648883
5-[(3,4-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
CID 2535200
2-[(3-bromophenyl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477795

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione (CID 106475153) is 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(Cc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is NLSYCSIGXDYQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c1-2-3-10-8-14(19)18-13(17-10)7-9-4-5-11(15)12(16)6-9/h4-6,8H,2-3,7H2,1H3,(H,17,18,19).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione?
2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 313.25 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).