1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea

C10H16BrN5O2S — CID 2172577

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C10H16BrN5O2S/c1-6-7(11)8(15-16(6)2)9(17)13-14-10(19)12-4-5-18-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,19)
InChIKeyZMNZGXDTXVULBX-UHFFFAOYSA-N
MW350.24 g/mol
LogP0.25
Rot. Bonds4

About 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea (PubChem CID 2172577) has the molecular formula C10H16BrN5O2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea
PubChem CID2172577
Molecular FormulaC10H16BrN5O2S
Molecular Weight350.24 g/mol
Exact Mass349.02
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C10H16BrN5O2S/c1-6-7(11)8(15-16(6)2)9(17)13-14-10(19)12-4-5-18-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,19)
InChIKeyZMNZGXDTXVULBX-UHFFFAOYSA-N
XLogP0.25
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 50.25
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-(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
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-(3-ethoxypropyl)thiourea
CID 4058396
1-(1 Ethyl-3-methylpyrazole-5-carbonyl)-4-(3-methoxy-n-propyl)-3-thiosemicarbazide
CID 2744197
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
4-bromo-1,5-dimethyl-N-(morpholin-4-yl)-1H-pyrazole-3-carboxamide
CID 4768617
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-methylhydrazinecarbothioamide
CID 3461111
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 4867862
2-[(4-bromo-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-ethylhydrazinecarbothioamide
CID 4867874
2-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-methylhydrazinecarbothioamide
CID 5253631

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea (CID 2172577) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea?
The InChIKey is ZMNZGXDTXVULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN5O2S/c1-6-7(11)8(15-16(6)2)9(17)13-14-10(19)12-4-5-18-3/h4-5H2,1-3H3,(H,13,17)(H2,12,14,19).
What are the key properties of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea has a molecular weight of 350.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 2172577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).