1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea

C12H22N4S — CID 115577702

IUPAC1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea
SMILESCCCCNC(=S)NCCCc1cn[nH]c1C
InChIInChI=1S/C12H22N4S/c1-3-4-7-13-12(17)14-8-5-6-11-9-15-16-10(11)2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZXVUUUKHQJLXDJ-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.91
Rot. Bonds7

About 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea

1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea (PubChem CID 115577702) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea
PubChem CID115577702
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea
SMILESCCCCNC(=S)NCCCc1cn[nH]c1C
InChIInChI=1S/C12H22N4S/c1-3-4-7-13-12(17)14-8-5-6-11-9-15-16-10(11)2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZXVUUUKHQJLXDJ-UHFFFAOYSA-N
XLogP1.91
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]hexan-2-amine
CID 62038562
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]ethanesulfonamide
CID 62040706
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111161896
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2H-triazole-4-carboxamide
CID 78924905
2-cyano-2-ethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]butanamide
CID 62040091
N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(1H-pyrazol-5-yl)acetamide
CID 79004761
N-[(5-methyl-1H-pyrazol-4-yl)methyl]heptan-1-amine
CID 61004281
3-amino-4-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]-4-oxobutanoic acid
CID 64894782
3-(tert-butylamino)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 62039836
2-cyclopentyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62037988
3-[methyl-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoyl]amino]propanoic acid
CID 62039653

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea?
The IUPAC name of 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea (CID 115577702) is 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea.
What is the SMILES notation for 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea?
The canonical SMILES for 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea is CCCCNC(=S)NCCCc1cn[nH]c1C.
What is the InChIKey of 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea?
The InChIKey is ZXVUUUKHQJLXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-4-7-13-12(17)14-8-5-6-11-9-15-16-10(11)2/h9H,3-8H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea?
1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea has a molecular weight of 254.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiourea is sourced from PubChem (CID 115577702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).