1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

C11H20N4S — CID 19342932

IUPAC1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1c(C)nn(C)c1C
InChIInChI=1S/C11H20N4S/c1-5-6-7-12-11(16)13-10-8(2)14-15(4)9(10)3/h5-7H2,1-4H3,(H2,12,13,16)
InChIKeyMUTMZXBGBJVICE-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.12
Rot. Bonds4

About 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (PubChem CID 19342932) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
PubChem CID19342932
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1c(C)nn(C)c1C
InChIInChI=1S/C11H20N4S/c1-5-6-7-12-11(16)13-10-8(2)14-15(4)9(10)3/h5-7H2,1-4H3,(H2,12,13,16)
InChIKeyMUTMZXBGBJVICE-UHFFFAOYSA-N
XLogP2.12
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342939
1-(2-morpholin-4-ium-4-ylethyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538603
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342568
2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8564466
1-[(1-ethylpyrazol-4-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342950
1-[[(2S)-oxolan-2-yl]methyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 8538626
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342962
1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344521
N-butyl-1-[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]piperidine-4-carboxamide
CID 86984110
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pentanamide
CID 86930102
N-butyl-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480862

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea (CID 19342932) is 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is CCCCNC(=S)Nc1c(C)nn(C)c1C.
What is the InChIKey of 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
The InChIKey is MUTMZXBGBJVICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-5-6-7-12-11(16)13-10-8(2)14-15(4)9(10)3/h5-7H2,1-4H3,(H2,12,13,16).
What are the key properties of 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea?
1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea has a molecular weight of 240.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19342932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).