N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide

C13H13BrN4OS — CID 996348

IUPACN-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1
InChIInChI=1S/C13H13BrN4OS/c1-2-18-8-9(7-15-18)12(19)17-13(20)16-11-6-4-3-5-10(11)14/h3-8H,2H2,1H3,(H2,16,17,19,20)
InChIKeyNOMMKVDVOTVMKH-UHFFFAOYSA-N
MW353.25 g/mol
LogP2.79
Rot. Bonds3

About N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide

N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide (PubChem CID 996348) has the molecular formula C13H13BrN4OS and a molecular weight of 353.25 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
PubChem CID996348
Molecular FormulaC13H13BrN4OS
Molecular Weight353.25 g/mol
Exact Mass352.00
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide
SMILESCCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1
InChIInChI=1S/C13H13BrN4OS/c1-2-18-8-9(7-15-18)12(19)17-13(20)16-11-6-4-3-5-10(11)14/h3-8H,2H2,1H3,(H2,16,17,19,20)
InChIKeyNOMMKVDVOTVMKH-UHFFFAOYSA-N
XLogP2.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 52.79
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-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide (CID 996348) is N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide is CCn1cc(C(=O)NC(=S)Nc2ccccc2Br)cn1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
The InChIKey is NOMMKVDVOTVMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS/c1-2-18-8-9(7-15-18)12(19)17-13(20)16-11-6-4-3-5-10(11)14/h3-8H,2H2,1H3,(H2,16,17,19,20).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-1-ethylpyrazole-4-carboxamide has a molecular weight of 353.25 g/mol, XLogP of 2.79, 3 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-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 996348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).