1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

C11H20N4S — CID 19344521

IUPAC1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cnn(CC)c1C
InChIInChI=1S/C11H20N4S/c1-4-6-7-12-11(16)14-10-8-13-15(5-2)9(10)3/h8H,4-7H2,1-3H3,(H2,12,14,16)
InChIKeyKFCHBNXDDAULFC-UHFFFAOYSA-N
MW240.38 g/mol
LogP2.30
Rot. Bonds5

About 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea

1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (PubChem CID 19344521) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
PubChem CID19344521
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cnn(CC)c1C
InChIInChI=1S/C11H20N4S/c1-4-6-7-12-11(16)14-10-8-13-15(5-2)9(10)3/h8H,4-7H2,1-3H3,(H2,12,14,16)
InChIKeyKFCHBNXDDAULFC-UHFFFAOYSA-N
XLogP2.30
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 52.30
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-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344559
1-butyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 19342932
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methoxyethyl)thiourea
CID 19343258
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-[3-(4-chloropyrazol-1-yl)propanoylamino]-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 4777126
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
1-butyl-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]urea
CID 17267001
1-butyl-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679933
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
N-(1-ethyl-5-methylpyrazol-4-yl)butane-1-sulfonamide
CID 22209301
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea (CID 19344521) is 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is CCCCNC(=S)Nc1cnn(CC)c1C.
What is the InChIKey of 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
The InChIKey is KFCHBNXDDAULFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-4-6-7-12-11(16)14-10-8-13-15(5-2)9(10)3/h8H,4-7H2,1-3H3,(H2,12,14,16).
What are the key properties of 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea?
1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea has a molecular weight of 240.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 19344521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).