5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide

C12H18N6OS — CID 63756371

IUPAC5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCn1cc(Nc2c(C(N)=S)c(C)nn2C)cn1
InChIInChI=1S/C12H18N6OS/c1-8-10(11(13)20)12(17(2)16-8)15-9-6-14-18(7-9)4-5-19-3/h6-7,15H,4-5H2,1-3H3,(H2,13,20)
InChIKeyRCLYQPGHRCKPOP-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.95
Rot. Bonds6

About 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756371) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756371
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCn1cc(Nc2c(C(N)=S)c(C)nn2C)cn1
InChIInChI=1S/C12H18N6OS/c1-8-10(11(13)20)12(17(2)16-8)15-9-6-14-18(7-9)4-5-19-3/h6-7,15H,4-5H2,1-3H3,(H2,13,20)
InChIKeyRCLYQPGHRCKPOP-UHFFFAOYSA-N
XLogP0.95
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 19445652
CID 19445652
CID 19445879
CID 19445879
CID 19445891
CID 19445891
CID 19445908
CID 19445908
CID 19445958
CID 19445958
CID 55146085
CID 55146085
CID 55148384
CID 55148384
CID 55242110
CID 55242110
CID 55244046
CID 55244046
CID 61508586
CID 61508586
CID 63069807
CID 63069807
CID 63070020
CID 63070020

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756371) is 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide is COCCn1cc(Nc2c(C(N)=S)c(C)nn2C)cn1.
What is the InChIKey of 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is RCLYQPGHRCKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-8-10(11(13)20)12(17(2)16-8)15-9-6-14-18(7-9)4-5-19-3/h6-7,15H,4-5H2,1-3H3,(H2,13,20).
What are the key properties of 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 294.38 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).