4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile

C12H6ClN3S2 — CID 87057442

IUPAC4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2ccsc2)n1
InChIInChI=1S/C12H6ClN3S2/c1-2-4-18-12-15-10(8-3-5-17-7-8)9(6-14)11(13)16-12/h1,3,5,7H,4H2
InChIKeyUZDLHWLZUDMCEM-UHFFFAOYSA-N
MW291.79 g/mol
LogP3.46
Rot. Bonds3

About 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile

4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile (PubChem CID 87057442) has the molecular formula C12H6ClN3S2 and a molecular weight of 291.79 g/mol. Its IUPAC name is 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile
PubChem CID87057442
Molecular FormulaC12H6ClN3S2
Molecular Weight291.79 g/mol
Exact Mass290.97
IUPAC Name4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile
SMILESC#CCSc1nc(Cl)c(C#N)c(-c2ccsc2)n1
InChIInChI=1S/C12H6ClN3S2/c1-2-4-18-12-15-10(8-3-5-17-7-8)9(6-14)11(13)16-12/h1,3,5,7H,4H2
InChIKeyUZDLHWLZUDMCEM-UHFFFAOYSA-N
XLogP3.46
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.79
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile 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

4-(4-methylphenyl)-2-prop-2-ynylsulfanyl-6-(1,3-thiazol-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 155568872
4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-prop-2-ynylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 155551673
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
[[5-cyano-6-[4-(2-methylpropyl)phenyl]-2-prop-2-ynylsulfanylpyrimidin-4-yl]amino]urea
CID 118733204
4-(4-nitroanilino)-6-phenyl-2-prop-2-ynylsulfanylpyrimidine-5-carbonitrile
CID 118733311
4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 118733319
6-chloro-4-phenyl-2-prop-2-ynylsulfanylquinazoline
CID 2931981
2-prop-2-ynylsulfanylpyrimidine-4,6-diamine
CID 3704317
2-amino-4-(4-chlorophenyl)-6-thiophen-3-ylpyridine-3-carbonitrile
CID 44817568
5-cyclopropyl-3-thiophen-3-yl-1H-pyrazole-4-carbonitrile
CID 121212434
8-methyl-6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 71891221
4,6-dihydroxy-2-thiophen-3-ylbenzene-1,3-dicarbonitrile
CID 141380406

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile (CID 87057442) is 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile is C#CCSc1nc(Cl)c(C#N)c(-c2ccsc2)n1.
What is the InChIKey of 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile?
The InChIKey is UZDLHWLZUDMCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClN3S2/c1-2-4-18-12-15-10(8-3-5-17-7-8)9(6-14)11(13)16-12/h1,3,5,7H,4H2.
What are the key properties of 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile?
4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile has a molecular weight of 291.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-ynylsulfanyl-6-thiophen-3-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 87057442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).