5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione

C8H5ClN2S2 — CID 107362504

IUPAC5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]cncc1-c1sccc1Cl
InChIInChI=1S/C8H5ClN2S2/c9-6-1-2-13-7(6)5-3-10-4-11-8(5)12/h1-4H,(H,10,11,12)
InChIKeyYTBWTRXAHMSTBK-UHFFFAOYSA-N
MW228.73 g/mol
LogP3.52
Rot. Bonds1

About 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione

5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione (PubChem CID 107362504) has the molecular formula C8H5ClN2S2 and a molecular weight of 228.73 g/mol. Its IUPAC name is 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione
PubChem CID107362504
Molecular FormulaC8H5ClN2S2
Molecular Weight228.73 g/mol
Exact Mass227.96
IUPAC Name5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione
SMILESS=c1[nH]cncc1-c1sccc1Cl
InChIInChI=1S/C8H5ClN2S2/c9-6-1-2-13-7(6)5-3-10-4-11-8(5)12/h1-4H,(H,10,11,12)
InChIKeyYTBWTRXAHMSTBK-UHFFFAOYSA-N
XLogP3.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chlorothiophen-2-yl)-1H-pyrazine-2-thione
CID 130678909
5-(2-methylphenyl)-1H-pyrimidine-6-thione
CID 106514460
6-(3-chlorothiophen-2-yl)-5-methoxy-1H-pyrimidine-4-thione
CID 107362481
5-(2-methylthiophen-3-yl)-1H-pyrimidin-6-one
CID 106522710
3-chloro-5-(3-chlorothiophen-2-yl)-1,2,4-thiadiazole
CID 102944112
5-(3-chlorothiophen-2-yl)pyridine-3-carboxylic acid
CID 107360441
5-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 103695282
5-(1-methylpyrazol-4-yl)-1H-pyrimidine-6-thione
CID 106515837
3-chloro-N-(1H-imidazol-5-ylmethyl)thiophene-2-carboxamide
CID 80641974
4,6-dichloro-2-(3-chlorothiophen-2-yl)pyrimidine
CID 131008069
5-(3-fluoro-5-methylphenyl)-1H-pyrimidine-6-thione
CID 106519232
5-(5-fluoro-2-methoxyphenyl)-1H-pyrimidine-6-thione
CID 106518328

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione (CID 107362504) is 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione is S=c1[nH]cncc1-c1sccc1Cl.
What is the InChIKey of 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione?
The InChIKey is YTBWTRXAHMSTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2S2/c9-6-1-2-13-7(6)5-3-10-4-11-8(5)12/h1-4H,(H,10,11,12).
What are the key properties of 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione?
5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione has a molecular weight of 228.73 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorothiophen-2-yl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 107362504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).