3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide

C16H17BrN2S — CID 82804341

IUPAC3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)cc2Br)cc1
InChIInChI=1S/C16H17BrN2S/c1-10-3-5-12(6-4-10)11(2)19-15-8-7-13(16(18)20)9-14(15)17/h3-9,11,19H,1-2H3,(H2,18,20)
InChIKeyFXHOCOMXBOLXFW-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.56
Rot. Bonds4

About 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide (PubChem CID 82804341) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
PubChem CID82804341
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
SMILESCc1ccc(C(C)Nc2ccc(C(N)=S)cc2Br)cc1
InChIInChI=1S/C16H17BrN2S/c1-10-3-5-12(6-4-10)11(2)19-15-8-7-13(16(18)20)9-14(15)17/h3-9,11,19H,1-2H3,(H2,18,20)
InChIKeyFXHOCOMXBOLXFW-UHFFFAOYSA-N
XLogP4.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.56
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

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
4-[1-(2-bromo-4-methylanilino)ethyl]phenol
CID 43191244
3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82805043
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
CID 82804641
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
3-bromo-4-(pentan-2-ylamino)benzenecarbothioamide
CID 82805163
3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82804954
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
5-[1-(2-bromo-4-methylanilino)ethyl]benzene-1,3-diol
CID 107704870
3-bromo-4-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 82801715
3-bromo-4-(2-chloro-5-methylanilino)benzenecarbothioamide
CID 107635531
2,4-dibromo-N-[1-(4-bromophenyl)ethyl]aniline
CID 43683094

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide (CID 82804341) is 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide is Cc1ccc(C(C)Nc2ccc(C(N)=S)cc2Br)cc1.
What is the InChIKey of 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is FXHOCOMXBOLXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-10-3-5-12(6-4-10)11(2)19-15-8-7-13(16(18)20)9-14(15)17/h3-9,11,19H,1-2H3,(H2,18,20).
What are the key properties of 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).