1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

C13H20N6S — CID 19342950

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(C)c2C)cn1
InChIInChI=1S/C13H20N6S/c1-5-19-8-11(7-15-19)6-14-13(20)16-12-9(2)17-18(4)10(12)3/h7-8H,5-6H2,1-4H3,(H2,14,16,20)
InChIKeyYBPOZEOARRPSGE-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.74
Rot. Bonds4

About 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 19342950) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID19342950
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCCn1cc(CNC(=S)Nc2c(C)nn(C)c2C)cn1
InChIInChI=1S/C13H20N6S/c1-5-19-8-11(7-15-19)6-14-13(20)16-12-9(2)17-18(4)10(12)3/h7-8H,5-6H2,1-4H3,(H2,14,16,20)
InChIKeyYBPOZEOARRPSGE-UHFFFAOYSA-N
XLogP1.74
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19344485
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19327017
N-[(1-ethylpyrazol-4-yl)methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474824
1-(2,4-dimethylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325118
1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342932
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19394989
1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 17269510
1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342939
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(1-ethylpyrazol-4-yl)methanamine
CID 19625453
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
1-(2,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325125

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 19342950) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is CCn1cc(CNC(=S)Nc2c(C)nn(C)c2C)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is YBPOZEOARRPSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-5-19-8-11(7-15-19)6-14-13(20)16-12-9(2)17-18(4)10(12)3/h7-8H,5-6H2,1-4H3,(H2,14,16,20).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 292.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19342950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).