1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea

C10H18N4S — CID 17265147

IUPAC1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cn(C)nc1C
InChIInChI=1S/C10H18N4S/c1-4-5-6-11-10(15)12-9-7-14(3)13-8(9)2/h7H,4-6H2,1-3H3,(H2,11,12,15)
InChIKeyRFXCAEHLEZFRGR-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.82
Rot. Bonds4

About 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 17265147) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID17265147
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCCCCNC(=S)Nc1cn(C)nc1C
InChIInChI=1S/C10H18N4S/c1-4-5-6-11-10(15)12-9-7-14(3)13-8(9)2/h7H,4-6H2,1-3H3,(H2,11,12,15)
InChIKeyRFXCAEHLEZFRGR-UHFFFAOYSA-N
XLogP1.82
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 17265147) is 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea is CCCCNC(=S)Nc1cn(C)nc1C.
What is the InChIKey of 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is RFXCAEHLEZFRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-4-5-6-11-10(15)12-9-7-14(3)13-8(9)2/h7H,4-6H2,1-3H3,(H2,11,12,15).
What are the key properties of 1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-butyl-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 226.35 g/mol, XLogP of 1.82, 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-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 17265147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).