2-(2,6-dibromoanilino)benzenecarbothioamide

C13H10Br2N2S — CID 107600507

IUPAC2-(2,6-dibromoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1c(Br)cccc1Br
InChIInChI=1S/C13H10Br2N2S/c14-9-5-3-6-10(15)12(9)17-11-7-2-1-4-8(11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyOFBIPMCFJMKYBK-UHFFFAOYSA-N
MW386.11 g/mol
LogP4.59
Rot. Bonds3

About 2-(2,6-dibromoanilino)benzenecarbothioamide

2-(2,6-dibromoanilino)benzenecarbothioamide (PubChem CID 107600507) has the molecular formula C13H10Br2N2S and a molecular weight of 386.11 g/mol. Its IUPAC name is 2-(2,6-dibromoanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(2,6-dibromoanilino)benzenecarbothioamide
PubChem CID107600507
Molecular FormulaC13H10Br2N2S
Molecular Weight386.11 g/mol
Exact Mass383.89
IUPAC Name2-(2,6-dibromoanilino)benzenecarbothioamide
SMILESNC(=S)c1ccccc1Nc1c(Br)cccc1Br
InChIInChI=1S/C13H10Br2N2S/c14-9-5-3-6-10(15)12(9)17-11-7-2-1-4-8(11)13(16)18/h1-7,17H,(H2,16,18)
InChIKeyOFBIPMCFJMKYBK-UHFFFAOYSA-N
XLogP4.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.11
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
2-(2-bromo-6-fluoroanilino)-4-chlorobenzenecarbothioamide
CID 107600580
2-(2-chloroanilino)benzenecarbothioamide
CID 28601867
2-(2,6-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 83078436
2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 43555873
2-(4-tert-butylanilino)benzenecarbothioamide
CID 28534235
2-(tert-butylamino)benzenecarbothioamide
CID 28600889
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
2-(3-bromo-2-methylanilino)-5-fluorobenzenecarbothioamide
CID 107635471
2-bromo-4-(2-iodoanilino)benzenecarbothioamide
CID 107277329
2-(3-ethylpentan-3-ylamino)benzenecarbothioamide
CID 65043708

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromoanilino)benzenecarbothioamide?
The IUPAC name of 2-(2,6-dibromoanilino)benzenecarbothioamide (CID 107600507) is 2-(2,6-dibromoanilino)benzenecarbothioamide.
What is the SMILES notation for 2-(2,6-dibromoanilino)benzenecarbothioamide?
The canonical SMILES for 2-(2,6-dibromoanilino)benzenecarbothioamide is NC(=S)c1ccccc1Nc1c(Br)cccc1Br.
What is the InChIKey of 2-(2,6-dibromoanilino)benzenecarbothioamide?
The InChIKey is OFBIPMCFJMKYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2S/c14-9-5-3-6-10(15)12(9)17-11-7-2-1-4-8(11)13(16)18/h1-7,17H,(H2,16,18).
What are the key properties of 2-(2,6-dibromoanilino)benzenecarbothioamide?
2-(2,6-dibromoanilino)benzenecarbothioamide has a molecular weight of 386.11 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromoanilino)benzenecarbothioamide is sourced from PubChem (CID 107600507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).