1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea

C9H14BrN5OS — CID 4867874

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C9H14BrN5OS/c1-4-11-9(17)13-12-8(16)7-6(10)5(2)15(3)14-7/h4H2,1-3H3,(H,12,16)(H2,11,13,17)
InChIKeyWTIRDSVMKHMDEW-UHFFFAOYSA-N
MW320.22 g/mol
LogP0.62
Rot. Bonds2

About 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea (PubChem CID 4867874) has the molecular formula C9H14BrN5OS and a molecular weight of 320.22 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea
PubChem CID4867874
Molecular FormulaC9H14BrN5OS
Molecular Weight320.22 g/mol
Exact Mass319.01
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C9H14BrN5OS/c1-4-11-9(17)13-12-8(16)7-6(10)5(2)15(3)14-7/h4H2,1-3H3,(H,12,16)(H2,11,13,17)
InChIKeyWTIRDSVMKHMDEW-UHFFFAOYSA-N
XLogP0.62
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 50.62
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-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1767168
1-Butyl-3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]thiourea
CID 1766431
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 1766536
2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-isobutylhydrazinecarbothioamide
CID 1767190
N-butyl-2-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4230051
2-[3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-N-isobutylhydrazinecarbothioamide
CID 1767917
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-Ethyl-5-methylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 2744198
1-[[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylthiourea
CID 2819892
1-Ethyl-3-[[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiourea
CID 4085151

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea (CID 4867874) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea?
The InChIKey is WTIRDSVMKHMDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN5OS/c1-4-11-9(17)13-12-8(16)7-6(10)5(2)15(3)14-7/h4H2,1-3H3,(H,12,16)(H2,11,13,17).
What are the key properties of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea has a molecular weight of 320.22 g/mol, XLogP of 0.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-ethylthiourea is sourced from PubChem (CID 4867874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).