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

C10H16BrN5OS — CID 4689980

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C10H16BrN5OS/c1-6-9(11)7(2)16(15-6)5-4-8(17)13-14-10(18)12-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyWQYFEMCIGDLYPI-UHFFFAOYSA-N
MW334.24 g/mol
LogP0.78
Rot. Bonds3

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

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea (PubChem CID 4689980) has the molecular formula C10H16BrN5OS and a molecular weight of 334.24 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea
PubChem CID4689980
Molecular FormulaC10H16BrN5OS
Molecular Weight334.24 g/mol
Exact Mass333.03
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C
InChIInChI=1S/C10H16BrN5OS/c1-6-9(11)7(2)16(15-6)5-4-8(17)13-14-10(18)12-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18)
InChIKeyWQYFEMCIGDLYPI-UHFFFAOYSA-N
XLogP0.78
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.78
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-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-butylhydrazinecarbothioamide
CID 3711958
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
2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanehydrazide
CID 17024646
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-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea (CID 4689980) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea is CNC(=S)NNC(=O)CCn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea?
The InChIKey is WQYFEMCIGDLYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5OS/c1-6-9(11)7(2)16(15-6)5-4-8(17)13-14-10(18)12-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,18).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiourea has a molecular weight of 334.24 g/mol, XLogP of 0.78, 3 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-methylthiourea is sourced from PubChem (CID 4689980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).