N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide

C12H11BrN4OS — CID 776846

IUPACN-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)Nc2ccccc2Br)n1
InChIInChI=1S/C12H11BrN4OS/c1-17-7-6-10(16-17)11(18)15-12(19)14-9-5-3-2-4-8(9)13/h2-7H,1H3,(H2,14,15,18,19)
InChIKeyFDXNTAVMNZBVBX-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.31
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide

N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide (PubChem CID 776846) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
PubChem CID776846
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)NC(=S)Nc2ccccc2Br)n1
InChIInChI=1S/C12H11BrN4OS/c1-17-7-6-10(16-17)11(18)15-12(19)14-9-5-3-2-4-8(9)13/h2-7H,1H3,(H2,14,15,18,19)
InChIKeyFDXNTAVMNZBVBX-UHFFFAOYSA-N
XLogP2.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide (CID 776846) is N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)NC(=S)Nc2ccccc2Br)n1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is FDXNTAVMNZBVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-17-7-6-10(16-17)11(18)15-12(19)14-9-5-3-2-4-8(9)13/h2-7H,1H3,(H2,14,15,18,19).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 339.22 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 776846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).