5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide

C16H17BrN2OS — CID 107854640

IUPAC5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1cccc(CCNc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2OS/c1-20-13-4-2-3-11(9-13)7-8-19-15-6-5-12(17)10-14(15)16(18)21/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21)
InChIKeyXDLGZGABGBXYHQ-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.75
Rot. Bonds6

About 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide

5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide (PubChem CID 107854640) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
PubChem CID107854640
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
SMILESCOc1cccc(CCNc2ccc(Br)cc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2OS/c1-20-13-4-2-3-11(9-13)7-8-19-15-6-5-12(17)10-14(15)16(18)21/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21)
InChIKeyXDLGZGABGBXYHQ-UHFFFAOYSA-N
XLogP3.75
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107854625
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
CID 114127801
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
CID 107845117

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide (CID 107854640) is 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide is COc1cccc(CCNc2ccc(Br)cc2C(N)=S)c1.
What is the InChIKey of 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide?
The InChIKey is XDLGZGABGBXYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-20-13-4-2-3-11(9-13)7-8-19-15-6-5-12(17)10-14(15)16(18)21/h2-6,9-10,19H,7-8H2,1H3,(H2,18,21).
What are the key properties of 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide?
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide has a molecular weight of 365.30 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 107854640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).