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

C11H8Cl2N2S — CID 106476426

IUPAC2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Cc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2S/c12-8-2-1-7(5-9(8)13)6-10-14-4-3-11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyMCSISOIDYBSLMO-UHFFFAOYSA-N
MW271.17 g/mol
LogP4.04
Rot. Bonds2

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

2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione (PubChem CID 106476426) has the molecular formula C11H8Cl2N2S and a molecular weight of 271.17 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
PubChem CID106476426
Molecular FormulaC11H8Cl2N2S
Molecular Weight271.17 g/mol
Exact Mass269.98
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione
SMILESS=c1ccnc(Cc2ccc(Cl)c(Cl)c2)[nH]1
InChIInChI=1S/C11H8Cl2N2S/c12-8-2-1-7(5-9(8)13)6-10-14-4-3-11(16)15-10/h1-5H,6H2,(H,14,15,16)
InChIKeyMCSISOIDYBSLMO-UHFFFAOYSA-N
XLogP4.04
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 54.04
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

4-[(3,4-dichlorophenyl)methyl]pyridin-2-amine
CID 54402411
5-[(3,4-dichlorophenyl)methyl]-4-methyl-3H-1,3-thiazole-2-thione
CID 2535200
2-[(3,4-dichlorophenyl)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475153
8-[(3,4-dichlorophenyl)methyl]-7H-purine
CID 114402573
5-[(3,4-dichlorophenyl)methyl]-6-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 2730678
6-chloro-2-[(3,4-dichlorophenyl)methyl]-1H-benzimidazole
CID 60648883
5-[(3,4-dichlorophenyl)methyl]-3H-1,3,4-oxadiazole-2-thione
CID 2735970
1,2-dichloro-5-[(3,4-dichlorophenyl)methyl]-3-methylbenzene
CID 14252307
5-[(3,4-dichlorophenyl)methyl]-2-(phenoxymethyl)-1H-imidazole
CID 139695517
5-[(3,4-dichlorophenyl)methyl]-2-(3-phenylpropyl)-1H-imidazole
CID 139695560
2-[(3,4-dichlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 55114826
1-[2-[(3,4-dichlorophenyl)methyl]-4-pyridinyl]-2-methylpropan-1-ol
CID 22257676

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione (CID 106476426) is 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione is S=c1ccnc(Cc2ccc(Cl)c(Cl)c2)[nH]1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione?
The InChIKey is MCSISOIDYBSLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2S/c12-8-2-1-7(5-9(8)13)6-10-14-4-3-11(16)15-10/h1-5H,6H2,(H,14,15,16).
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione?
2-[(3,4-dichlorophenyl)methyl]-1H-pyrimidine-6-thione has a molecular weight of 271.17 g/mol, XLogP of 4.04, 2 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]-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).