4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide

C13H14N4OS — CID 75389915

IUPAC4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NC1(C#N)CCSCC1
InChIInChI=1S/C13H14N4OS/c1-17-8-10(7-14)6-11(17)12(18)16-13(9-15)2-4-19-5-3-13/h6,8H,2-5H2,1H3,(H,16,18)
InChIKeyWREXBHKEBCTLRW-UHFFFAOYSA-N
MW274.35 g/mol
LogP1.42
Rot. Bonds2

About 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide

4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide (PubChem CID 75389915) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide
PubChem CID75389915
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(C#N)cc1C(=O)NC1(C#N)CCSCC1
InChIInChI=1S/C13H14N4OS/c1-17-8-10(7-14)6-11(17)12(18)16-13(9-15)2-4-19-5-3-13/h6,8H,2-5H2,1H3,(H,16,18)
InChIKeyWREXBHKEBCTLRW-UHFFFAOYSA-N
XLogP1.42
TPSA81.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide (CID 75389915) is 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide is Cn1cc(C#N)cc1C(=O)NC1(C#N)CCSCC1.
What is the InChIKey of 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide?
The InChIKey is WREXBHKEBCTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-17-8-10(7-14)6-11(17)12(18)16-13(9-15)2-4-19-5-3-13/h6,8H,2-5H2,1H3,(H,16,18).
What are the key properties of 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide?
4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide has a molecular weight of 274.35 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(4-cyanothian-4-yl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 75389915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).