N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide

C12H16N4OS — CID 84590390

IUPACN-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C#N)CCSCC2)n(C)n1
InChIInChI=1S/C12H16N4OS/c1-9-7-10(16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyPBUJQDDNGKXDID-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.25
Rot. Bonds2

About N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide

N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 84590390) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide
PubChem CID84590390
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC NameN-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)NC2(C#N)CCSCC2)n(C)n1
InChIInChI=1S/C12H16N4OS/c1-9-7-10(16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6H2,1-2H3,(H,14,17)
InChIKeyPBUJQDDNGKXDID-UHFFFAOYSA-N
XLogP1.25
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide (CID 84590390) is N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)NC2(C#N)CCSCC2)n(C)n1.
What is the InChIKey of N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is PBUJQDDNGKXDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-9-7-10(16(2)15-9)11(17)14-12(8-13)3-5-18-6-4-12/h7H,3-6H2,1-2H3,(H,14,17).
What are the key properties of N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide?
N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanothian-4-yl)-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 84590390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).