1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea

C9H12BrN5OS — CID 4769348

IUPAC1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea
SMILESCn1cc(Br)c(C(=O)NNC(=S)NC2CC2)n1
InChIInChI=1S/C9H12BrN5OS/c1-15-4-6(10)7(14-15)8(16)12-13-9(17)11-5-2-3-5/h4-5H,2-3H2,1H3,(H,12,16)(H2,11,13,17)
InChIKeyYISWBNRYMMRXTQ-UHFFFAOYSA-N
MW318.20 g/mol
LogP0.45
Rot. Bonds2

About 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea

1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea (PubChem CID 4769348) has the molecular formula C9H12BrN5OS and a molecular weight of 318.20 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea
PubChem CID4769348
Molecular FormulaC9H12BrN5OS
Molecular Weight318.20 g/mol
Exact Mass316.99
IUPAC Name1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea
SMILESCn1cc(Br)c(C(=O)NNC(=S)NC2CC2)n1
InChIInChI=1S/C9H12BrN5OS/c1-15-4-6(10)7(14-15)8(16)12-13-9(17)11-5-2-3-5/h4-5H,2-3H2,1H3,(H,12,16)(H2,11,13,17)
InChIKeyYISWBNRYMMRXTQ-UHFFFAOYSA-N
XLogP0.45
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 50.45
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

N-butyl-2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]hydrazinecarbothioamide
CID 1767260
4-bromo-1-ethyl-1H-pyrazole-3-carbohydrazide
CID 840889
4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid hydrazide
CID 605116
1-[(4-Chloro-1-methylpyrazole-3-carbonyl)amino]-3-ethylthiourea
CID 1767002
2-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-butylhydrazinecarboxamide
CID 17283427
2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-butylhydrazinecarboxamide
CID 17381904
2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarboxamide
CID 171985868
2-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-cyclopropylhydrazinecarbothioamide
CID 4769340
2-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-cyclopropylhydrazinecarbothioamide
CID 4769445
N-cyclopropyl-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]hydrazinecarbothioamide
CID 4769964
N-cyclopropyl-2-[(1-methyl-1H-pyrazol-3-yl)carbonyl]hydrazinecarbothioamide
CID 4770091
N-methyl-2-[(1-methyl-1H-pyrazol-3-yl)carbonyl]hydrazinecarbothioamide
CID 4771299

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea (CID 4769348) is 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea is Cn1cc(Br)c(C(=O)NNC(=S)NC2CC2)n1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea?
The InChIKey is YISWBNRYMMRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN5OS/c1-15-4-6(10)7(14-15)8(16)12-13-9(17)11-5-2-3-5/h4-5H,2-3H2,1H3,(H,12,16)(H2,11,13,17).
What are the key properties of 1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea?
1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea has a molecular weight of 318.20 g/mol, XLogP of 0.45, 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-methylpyrazole-3-carbonyl)amino]-3-cyclopropylthiourea is sourced from PubChem (CID 4769348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).