2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile

C10H5Cl2N3S2 — CID 3824662

IUPAC2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C10H5Cl2N3S2/c11-8-5-6(9(12)17-8)7-1-3-14-10(15-7)16-4-2-13/h1,3,5H,4H2
InChIKeyNGINCXHPSKIZEE-UHFFFAOYSA-N
MW302.21 g/mol
LogP4.13
Rot. Bonds3

About 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile

2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile (PubChem CID 3824662) has the molecular formula C10H5Cl2N3S2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile.

Molecular Properties

Compound Name2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile
PubChem CID3824662
Molecular FormulaC10H5Cl2N3S2
Molecular Weight302.21 g/mol
Exact Mass300.93
IUPAC Name2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile
SMILESN#CCSc1nccc(-c2cc(Cl)sc2Cl)n1
InChIInChI=1S/C10H5Cl2N3S2/c11-8-5-6(9(12)17-8)7-1-3-14-10(15-7)16-4-2-13/h1,3,5H,4H2
InChIKeyNGINCXHPSKIZEE-UHFFFAOYSA-N
XLogP4.13
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile?
The IUPAC name of 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile (CID 3824662) is 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile.
What is the SMILES notation for 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile?
The canonical SMILES for 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile is N#CCSc1nccc(-c2cc(Cl)sc2Cl)n1.
What is the InChIKey of 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile?
The InChIKey is NGINCXHPSKIZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2N3S2/c11-8-5-6(9(12)17-8)7-1-3-14-10(15-7)16-4-2-13/h1,3,5H,4H2.
What are the key properties of 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile?
2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile has a molecular weight of 302.21 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorothiophen-3-yl)pyrimidin-2-yl]sulfanylacetonitrile is sourced from PubChem (CID 3824662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).