1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile

C13H11N3S — CID 116902422

IUPAC1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCc1ccsc1-c1ccnc(C2(C#N)CC2)n1
InChIInChI=1S/C13H11N3S/c1-9-3-7-17-11(9)10-2-6-15-12(16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3
InChIKeyHBNPJMYCNVRTKK-UHFFFAOYSA-N
MW241.32 g/mol
LogP3.07
Rot. Bonds2

About 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile

1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile (PubChem CID 116902422) has the molecular formula C13H11N3S and a molecular weight of 241.32 g/mol. Its IUPAC name is 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
PubChem CID116902422
Molecular FormulaC13H11N3S
Molecular Weight241.32 g/mol
Exact Mass241.07
IUPAC Name1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile
SMILESCc1ccsc1-c1ccnc(C2(C#N)CC2)n1
InChIInChI=1S/C13H11N3S/c1-9-3-7-17-11(9)10-2-6-15-12(16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3
InChIKeyHBNPJMYCNVRTKK-UHFFFAOYSA-N
XLogP3.07
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile (CID 116902422) is 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile is Cc1ccsc1-c1ccnc(C2(C#N)CC2)n1.
What is the InChIKey of 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
The InChIKey is HBNPJMYCNVRTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S/c1-9-3-7-17-11(9)10-2-6-15-12(16-10)13(8-14)4-5-13/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile?
1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile has a molecular weight of 241.32 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylthiophen-2-yl)pyrimidin-2-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116902422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).