N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

C13H12BrClN4OS — CID 996010

IUPACN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIInChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21)
InChIKeyZHRTZKGKXNCRJU-UHFFFAOYSA-N
MW387.69 g/mol
LogP3.27
Rot. Bonds2

About N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide

N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 996010) has the molecular formula C13H12BrClN4OS and a molecular weight of 387.69 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
PubChem CID996010
Molecular FormulaC13H12BrClN4OS
Molecular Weight387.69 g/mol
Exact Mass385.96
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl
InChIInChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21)
InChIKeyZHRTZKGKXNCRJU-UHFFFAOYSA-N
XLogP3.27
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.69
LogP ≤ 53.27
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]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide (CID 996010) is N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=S)Nc2ccccc2Br)c1Cl.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is ZHRTZKGKXNCRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4OS/c1-7-10(15)11(19(2)18-7)12(20)17-13(21)16-9-6-4-3-5-8(9)14/h3-6H,1-2H3,(H2,16,17,20,21).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide?
N-[(2-bromophenyl)carbamothioyl]-4-chloro-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 387.69 g/mol, XLogP of 3.27, 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]-4-chloro-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 996010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).