1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea

C16H26N6S — CID 154803337

IUPAC1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea
SMILESCCCCn1ncc(NC(=S)Nc2cnn(CC)c2)c1C(C)C
InChIInChI=1S/C16H26N6S/c1-5-7-8-22-15(12(3)4)14(10-18-22)20-16(23)19-13-9-17-21(6-2)11-13/h9-12H,5-8H2,1-4H3,(H2,19,20,23)
InChIKeyFIXSNZPXYQAQPA-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.83
Rot. Bonds7

About 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea

1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea (PubChem CID 154803337) has the molecular formula C16H26N6S and a molecular weight of 334.49 g/mol. Its IUPAC name is 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea
PubChem CID154803337
Molecular FormulaC16H26N6S
Molecular Weight334.49 g/mol
Exact Mass334.19
IUPAC Name1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea
SMILESCCCCn1ncc(NC(=S)Nc2cnn(CC)c2)c1C(C)C
InChIInChI=1S/C16H26N6S/c1-5-7-8-22-15(12(3)4)14(10-18-22)20-16(23)19-13-9-17-21(6-2)11-13/h9-12H,5-8H2,1-4H3,(H2,19,20,23)
InChIKeyFIXSNZPXYQAQPA-UHFFFAOYSA-N
XLogP3.83
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.83
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

4-bromo-2-butyl-5-[(1-ethylpyrazol-4-yl)amino]pyridazin-3-one
CID 114433444
(1-ethylpyrazol-4-yl)thiourea
CID 43543607
1,3-bis[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445910
1-ethyl-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445833
1-(1-benzylpyrazol-4-yl)-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445863
4-[(1-butyl-5-propan-2-ylpyrazol-4-yl)carbamoylamino]-4-methylpentanoic acid
CID 122091426
N-(1-ethylpyrazol-4-yl)-3-methyl-2-sulfanylbutanamide
CID 107022932
1-butyl-3-(1-ethyl-5-methylpyrazol-4-yl)thiourea
CID 19344521
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445725
1-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea (CID 154803337) is 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea is CCCCn1ncc(NC(=S)Nc2cnn(CC)c2)c1C(C)C.
What is the InChIKey of 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea?
The InChIKey is FIXSNZPXYQAQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6S/c1-5-7-8-22-15(12(3)4)14(10-18-22)20-16(23)19-13-9-17-21(6-2)11-13/h9-12H,5-8H2,1-4H3,(H2,19,20,23).
What are the key properties of 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea?
1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea has a molecular weight of 334.49 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-5-propan-2-ylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 154803337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).