4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide

C16H17BrN2OS — CID 62970184

IUPAC4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
SMILESCN(CCOc1cccc(Br)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17BrN2OS/c1-19(14-7-5-12(6-8-14)16(18)21)9-10-20-15-4-2-3-13(17)11-15/h2-8,11H,9-10H2,1H3,(H2,18,21)
InChIKeyOZZGMKXUWDGPBH-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.60
Rot. Bonds6

About 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide

4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide (PubChem CID 62970184) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
PubChem CID62970184
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide
SMILESCN(CCOc1cccc(Br)c1)c1ccc(C(N)=S)cc1
InChIInChI=1S/C16H17BrN2OS/c1-19(14-7-5-12(6-8-14)16(18)21)9-10-20-15-4-2-3-13(17)11-15/h2-8,11H,9-10H2,1H3,(H2,18,21)
InChIKeyOZZGMKXUWDGPBH-UHFFFAOYSA-N
XLogP3.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
4-(3-bromophenoxy)butanethioamide
CID 24706403
3-[2-(3-bromophenoxy)ethyl-methylamino]-N'-hydroxypropanimidamide
CID 54971448
3-[2-[2-methoxyethyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 61427151
1-[2-(3-bromophenoxy)ethyl-methylamino]propan-2-ol
CID 55061080
4-[2-(3-bromophenoxy)ethoxy]benzamide
CID 26217003
2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
N-[2-(3-bromophenoxy)ethyl]-N,4-dimethylpentan-2-amine
CID 63457662
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754
3-[2-[3-(dimethylamino)propyl-methylamino]ethoxy]benzenecarbothioamide
CID 63694187
3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzenecarbothioamide
CID 79382237

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide (CID 62970184) is 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide is CN(CCOc1cccc(Br)c1)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide?
The InChIKey is OZZGMKXUWDGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-19(14-7-5-12(6-8-14)16(18)21)9-10-20-15-4-2-3-13(17)11-15/h2-8,11H,9-10H2,1H3,(H2,18,21).
What are the key properties of 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide?
4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide has a molecular weight of 365.30 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62970184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).