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

C8H12BrN5OS — CID 3461111

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H12BrN5OS/c1-4-5(9)6(13-14(4)3)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyIFNHMWSPRFZWJC-UHFFFAOYSA-N
MW306.19 g/mol
LogP0.23
Rot. Bonds1

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

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea (PubChem CID 3461111) has the molecular formula C8H12BrN5OS and a molecular weight of 306.19 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
PubChem CID3461111
Molecular FormulaC8H12BrN5OS
Molecular Weight306.19 g/mol
Exact Mass304.99
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1nn(C)c(C)c1Br
InChIInChI=1S/C8H12BrN5OS/c1-4-5(9)6(13-14(4)3)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyIFNHMWSPRFZWJC-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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea (CID 3461111) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1nn(C)c(C)c1Br.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
The InChIKey is IFNHMWSPRFZWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN5OS/c1-4-5(9)6(13-14(4)3)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-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-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-1,5-dimethylpyrazole-3-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 3461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).