1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea

C15H24BrN5OS — CID 1000355

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea
SMILESCc1nn(CCC(=O)NNC(=S)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H24BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyJYIWSQCHAGIJCW-UHFFFAOYSA-N
MW402.36 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea (PubChem CID 1000355) has the molecular formula C15H24BrN5OS and a molecular weight of 402.36 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea
PubChem CID1000355
Molecular FormulaC15H24BrN5OS
Molecular Weight402.36 g/mol
Exact Mass401.09
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea
SMILESCc1nn(CCC(=O)NNC(=S)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C15H24BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyJYIWSQCHAGIJCW-UHFFFAOYSA-N
XLogP2.48
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-isobutylhydrazinecarbothioamide
CID 1767917
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-(3-ethoxypropyl)hydrazinecarbothioamide
CID 1768083
2-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-(3-methoxypropyl)hydrazinecarbothioamide
CID 2172322
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 2207011
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-butylhydrazinecarbothioamide
CID 3711958
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-methylhydrazinecarbothioamide
CID 4689980
1-[[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
CID 2819892
4-Bromo-3,5-dimethyl-1H-pyrazole-1-propanoic acid hydrazide
CID 843271
1-[(4-Bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methylpropyl)thiourea
CID 1766619
1-[(4-Bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-butylthiourea
CID 1766623
1-[[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
CID 146324542
1-[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-ethylthiourea
CID 153316741

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea (CID 1000355) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea is Cc1nn(CCC(=O)NNC(=S)NC2CCCCC2)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea?
The InChIKey is JYIWSQCHAGIJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea has a molecular weight of 402.36 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-cyclohexylthiourea is sourced from PubChem (CID 1000355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).