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

C11H18N4OS — CID 99828736

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)NC1CCSCC1
InChIInChI=1S/C11H18N4OS/c1-8-10(7-15(2)14-8)13-11(16)12-9-3-5-17-6-4-9/h7,9H,3-6H2,1-2H3,(H2,12,13,16)
InChIKeyQNJIUSFLRBPNOY-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.75
Rot. Bonds2

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

1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea (PubChem CID 99828736) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea
PubChem CID99828736
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)NC1CCSCC1
InChIInChI=1S/C11H18N4OS/c1-8-10(7-15(2)14-8)13-11(16)12-9-3-5-17-6-4-9/h7,9H,3-6H2,1-2H3,(H2,12,13,16)
InChIKeyQNJIUSFLRBPNOY-UHFFFAOYSA-N
XLogP1.75
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-1-(tetrahydro-2h-thiopyran-4-yl)-1h-pyrazol-4-amine
CID 90104884
N-(1,3-dimethyl-1H-pyrazol-4-yl)-N'-{2-[(trifluoromethyl)thio]ethyl}urea
CID 72848515
1-(1-Butan-2-yl-5-methylpyrazol-4-yl)-3-(2,2-difluoroethyl)urea
CID 121587094
1-[1-[(2R)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
CID 129358096
1-[1-[(2S)-butan-2-yl]-5-methylpyrazol-4-yl]-3-(2,2-difluoroethyl)urea
CID 129358097
1-[1-Methyl-3-(trifluoromethyl)pyrazol-4-yl]-3-(1-piperidin-1-ylpropan-2-yl)urea
CID 132385618
1-[5-(Difluoromethyl)-1-methylpyrazol-4-yl]-3-[(1-ethylsulfonylcyclopropyl)methyl]urea
CID 145907107
1-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-3-[2-(thian-4-yloxy)ethyl]urea
CID 146103717
1-[3-(Difluoromethyl)-1-methylpyrazol-4-yl]-3-[3-(dimethylsulfamoyl)-1,1,1-trifluoropropan-2-yl]urea
CID 167834416
[(1,3-Dimethylpyrazol-4-yl)amino]-1,4-thiazaperhydroin-4-ylmethane-1-thione
CID 4776378
2-Cyclopentyl-7-methylsulfanyl-4-propylpyrazolo[4,3-d]pyrimidin-5-one
CID 23113313
N-(1,5-dimethylpyrazol-4-yl)-3-methylpiperazine-1-carboxamide
CID 117653934

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea (CID 99828736) is 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea is Cc1nn(C)cc1NC(=O)NC1CCSCC1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea?
The InChIKey is QNJIUSFLRBPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-8-10(7-15(2)14-8)13-11(16)12-9-3-5-17-6-4-9/h7,9H,3-6H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea?
1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea has a molecular weight of 254.36 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-(thian-4-yl)urea is sourced from PubChem (CID 99828736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).