1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea

C12H20BrN5O2S — CID 2172322

IUPAC1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN5O2S/c1-8-11(13)9(2)18(17-8)7-10(19)15-16-12(21)14-5-4-6-20-3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21)
InChIKeyUZESHUWKNHTNLO-UHFFFAOYSA-N
MW378.30 g/mol
LogP0.79
Rot. Bonds6

About 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea

1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea (PubChem CID 2172322) has the molecular formula C12H20BrN5O2S and a molecular weight of 378.30 g/mol. Its IUPAC name is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea
PubChem CID2172322
Molecular FormulaC12H20BrN5O2S
Molecular Weight378.30 g/mol
Exact Mass377.05
IUPAC Name1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C
InChIInChI=1S/C12H20BrN5O2S/c1-8-11(13)9(2)18(17-8)7-10(19)15-16-12(21)14-5-4-6-20-3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21)
InChIKeyUZESHUWKNHTNLO-UHFFFAOYSA-N
XLogP0.79
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(tetrahydrofuran-2-ylmethyl)hydrazinecarbothioamide
CID 2956251
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-butylhydrazinecarbothioamide
CID 3711958
2-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-N-ethylhydrazinecarbothioamide
CID 4290547
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
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2172577
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
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-cyclohexylhydrazinecarbothioamide
CID 1000355

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea (CID 2172322) is 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NNC(=O)Cn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea?
The InChIKey is UZESHUWKNHTNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN5O2S/c1-8-11(13)9(2)18(17-8)7-10(19)15-16-12(21)14-5-4-6-20-3/h4-7H2,1-3H3,(H,15,19)(H2,14,16,21).
What are the key properties of 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea?
1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea has a molecular weight of 378.30 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2172322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).