3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea

C12H20N4OS — CID 118794708

IUPAC3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)N(C)C1CCSCC1
InChIInChI=1S/C12H20N4OS/c1-9-11(8-15(2)14-9)13-12(17)16(3)10-4-6-18-7-5-10/h8,10H,4-7H2,1-3H3,(H,13,17)
InChIKeyMDOXRHWUUNPZKG-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.09
Rot. Bonds2

About 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea

3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea (PubChem CID 118794708) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea
PubChem CID118794708
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)N(C)C1CCSCC1
InChIInChI=1S/C12H20N4OS/c1-9-11(8-15(2)14-9)13-12(17)16(3)10-4-6-18-7-5-10/h8,10H,4-7H2,1-3H3,(H,13,17)
InChIKeyMDOXRHWUUNPZKG-UHFFFAOYSA-N
XLogP2.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea?
The IUPAC name of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea (CID 118794708) is 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea.
What is the SMILES notation for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea?
The canonical SMILES for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea is Cc1nn(C)cc1NC(=O)N(C)C1CCSCC1.
What is the InChIKey of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea?
The InChIKey is MDOXRHWUUNPZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-9-11(8-15(2)14-9)13-12(17)16(3)10-4-6-18-7-5-10/h8,10H,4-7H2,1-3H3,(H,13,17).
What are the key properties of 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea?
3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea has a molecular weight of 268.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazol-4-yl)-1-methyl-1-(thian-4-yl)urea is sourced from PubChem (CID 118794708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).