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

C11H18BrN5OS — CID 22305897

IUPAC1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea
SMILESCCCCN(NC(=O)c1nn(C)c(C)c1Br)C(N)=S
InChIInChI=1S/C11H18BrN5OS/c1-4-5-6-17(11(13)19)15-10(18)9-8(12)7(2)16(3)14-9/h4-6H2,1-3H3,(H2,13,19)(H,15,18)
InChIKeyHBGDXFXPUDMSPC-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.48
Rot. Bonds4

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

1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea (PubChem CID 22305897) has the molecular formula C11H18BrN5OS and a molecular weight of 348.27 g/mol. Its IUPAC name is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea.

Molecular Properties

Compound Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea
PubChem CID22305897
Molecular FormulaC11H18BrN5OS
Molecular Weight348.27 g/mol
Exact Mass347.04
IUPAC Name1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea
SMILESCCCCN(NC(=O)c1nn(C)c(C)c1Br)C(N)=S
InChIInChI=1S/C11H18BrN5OS/c1-4-5-6-17(11(13)19)15-10(18)9-8(12)7(2)16(3)14-9/h4-6H2,1-3H3,(H2,13,19)(H,15,18)
InChIKeyHBGDXFXPUDMSPC-UHFFFAOYSA-N
XLogP1.48
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
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

1-butyl-1-[(4-chloro-1-methylpyrazole-3-carbonyl)amino]thiourea
CID 22301184
4-bromo-1,5-dimethyl-N-octadecylpyrazole-3-carboxamide
CID 19266131
1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-1-ethylthiourea
CID 22305911
4-bromo-1,5-dimethyl-N-(2-sulfanylethyl)pyrazole-3-carboxamide
CID 19266193
1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
CID 21157277
4-bromo-N-(2-carbamoylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 4111029
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
1-(1-benzothiophene-3-carbonylamino)-1-butylthiourea
CID 21157628
4-bromo-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266245
4-bromo-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266293
4-bromo-N-cycloheptyl-1,5-dimethylpyrazole-3-carboxamide
CID 19266124
4-bromo-N-[1-(ethoxymethyl)pyrazol-4-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 19266362

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea?
The IUPAC name of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea (CID 22305897) is 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea.
What is the SMILES notation for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea?
The canonical SMILES for 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea is CCCCN(NC(=O)c1nn(C)c(C)c1Br)C(N)=S.
What is the InChIKey of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea?
The InChIKey is HBGDXFXPUDMSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN5OS/c1-4-5-6-17(11(13)19)15-10(18)9-8(12)7(2)16(3)14-9/h4-6H2,1-3H3,(H2,13,19)(H,15,18).
What are the key properties of 1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea?
1-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-butylthiourea has a molecular weight of 348.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 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]-1-butylthiourea is sourced from PubChem (CID 22305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).