5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide

C13H13BrClN3OS — CID 83146255

IUPAC5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
SMILESCc1nn(C)c(COc2ccc(Br)cc2C(N)=S)c1Cl
InChIInChI=1S/C13H13BrClN3OS/c1-7-12(15)10(18(2)17-7)6-19-11-4-3-8(14)5-9(11)13(16)20/h3-5H,6H2,1-2H3,(H2,16,20)
InChIKeyRYKCAAWPRPQQGQ-UHFFFAOYSA-N
MW374.69 g/mol
LogP3.36
Rot. Bonds4

About 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide

5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide (PubChem CID 83146255) has the molecular formula C13H13BrClN3OS and a molecular weight of 374.69 g/mol. Its IUPAC name is 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
PubChem CID83146255
Molecular FormulaC13H13BrClN3OS
Molecular Weight374.69 g/mol
Exact Mass372.97
IUPAC Name5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide
SMILESCc1nn(C)c(COc2ccc(Br)cc2C(N)=S)c1Cl
InChIInChI=1S/C13H13BrClN3OS/c1-7-12(15)10(18(2)17-7)6-19-11-4-3-8(14)5-9(11)13(16)20/h3-5H,6H2,1-2H3,(H2,16,20)
InChIKeyRYKCAAWPRPQQGQ-UHFFFAOYSA-N
XLogP3.36
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.69
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 77103786
3-bromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenesulfonamide
CID 82912822
[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-3-fluorophenyl]methanamine
CID 107686227
3,5-dibromo-4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzoic acid
CID 107738508
2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 79588486
N-[1-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]-4-methylphenyl]ethylidene]hydroxylamine
CID 77103699
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
5-bromo-2-[2-(2,4-dimethylphenoxy)ethoxy]benzenecarbothioamide
CID 20992906
5-[(3-bromo-5-fluorophenoxy)methyl]-4-chloro-1,3-dimethylpyrazole
CID 81331692
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanamine
CID 79025715
5-bromo-2-[(3-chloro-2-fluorophenyl)methoxy]benzenecarbothioamide
CID 102855956
(1S)-1-[5-bromo-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]ethanol
CID 79025773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide (CID 83146255) is 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide is Cc1nn(C)c(COc2ccc(Br)cc2C(N)=S)c1Cl.
What is the InChIKey of 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide?
The InChIKey is RYKCAAWPRPQQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3OS/c1-7-12(15)10(18(2)17-7)6-19-11-4-3-8(14)5-9(11)13(16)20/h3-5H,6H2,1-2H3,(H2,16,20).
What are the key properties of 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide?
5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide has a molecular weight of 374.69 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 83146255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).