2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C15H17ClN2S2 — CID 106478037

IUPAC2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSc2ccccc2Cl)nc(=S)c1C(C)C
InChIInChI=1S/C15H17ClN2S2/c1-9(2)14-10(3)17-13(18-15(14)19)8-20-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyOKXXNQSFTFAHNL-UHFFFAOYSA-N
MW324.90 g/mol
LogP5.52
Rot. Bonds4

About 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106478037) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106478037
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CSc2ccccc2Cl)nc(=S)c1C(C)C
InChIInChI=1S/C15H17ClN2S2/c1-9(2)14-10(3)17-13(18-15(14)19)8-20-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18,19)
InChIKeyOKXXNQSFTFAHNL-UHFFFAOYSA-N
XLogP5.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477277
2-(butan-2-ylsulfanylmethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478071
1-[5-[(2-chlorophenyl)sulfanylmethyl]-1H-1,2,4-triazol-3-yl]ethanamine
CID 66152576
4,6-dichloro-2-[(2-chlorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66153320
6-methyl-5-propan-2-yl-2-thiophen-2-yl-1H-pyrimidine-4-thione
CID 106477898
5-ethyl-6-methyl-2-(phenylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106476940
[2-[(2-chlorophenyl)sulfanylmethyl]-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 114361556
4,6-dichloro-2-[(2-methylphenyl)sulfanylmethyl]-5-propan-2-ylpyrimidine
CID 66094848
5-bromo-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]-1H-pyrimidine-4-thione
CID 106479217
2-[(2-chlorophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 136941477
5-amino-2-[(2-chlorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 114207012
2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-ol
CID 130501364

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106478037) is 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CSc2ccccc2Cl)nc(=S)c1C(C)C.
What is the InChIKey of 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is OKXXNQSFTFAHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c1-9(2)14-10(3)17-13(18-15(14)19)8-20-12-7-5-4-6-11(12)16/h4-7,9H,8H2,1-3H3,(H,17,18,19).
What are the key properties of 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 324.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)sulfanylmethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106478037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).