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

C8H12BrN5OS — CID 5253631

IUPAC1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C8H12BrN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyAVFUKCJCKPEJQU-UHFFFAOYSA-N
MW306.19 g/mol
LogP0.23
Rot. Bonds1

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

1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea (PubChem CID 5253631) has the molecular formula C8H12BrN5OS and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
PubChem CID5253631
Molecular FormulaC8H12BrN5OS
Molecular Weight306.19 g/mol
Exact Mass304.99
IUPAC Name1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C8H12BrN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyAVFUKCJCKPEJQU-UHFFFAOYSA-N
XLogP0.23
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 50.23
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
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-[(4-bromo-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-cyclohexylhydrazinecarbothioamide
CID 2207011
4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbohydrazide
CID 7018468
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
1-[(4-Chloro-2,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 843640
1-[(2,5-Dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
CID 843679
2-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-methylhydrazinecarbothioamide
CID 843840

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea (CID 5253631) is 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The InChIKey is AVFUKCJCKPEJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16).
What are the key properties of 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea has a molecular weight of 306.19 g/mol, XLogP of 0.23, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 5253631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).