4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

C16H17BrN2S — CID 114902862

IUPAC4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-11-4-3-5-12(8-11)10-19(2)15-9-13(17)6-7-14(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyOTLWBMYORFBHDW-UHFFFAOYSA-N
MW349.30 g/mol
LogP4.03
Rot. Bonds4

About 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide

4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (PubChem CID 114902862) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
PubChem CID114902862
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
SMILESCc1cccc(CN(C)c2cc(Br)ccc2C(N)=S)c1
InChIInChI=1S/C16H17BrN2S/c1-11-4-3-5-12(8-11)10-19(2)15-9-13(17)6-7-14(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeyOTLWBMYORFBHDW-UHFFFAOYSA-N
XLogP4.03
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
4-bromo-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 114902803
2-bromo-6-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 114882056
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898
2-(2-aminopropyl)-5-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 63815166
4-bromo-2-[(3-bromophenyl)methyl-methylamino]benzenecarboximidamide
CID 114904462
2-(1-aminoethyl)-4-bromo-N-methyl-N-[(3-methylphenyl)methyl]aniline
CID 82972283
4-bromo-2-[methyl-[(2-methylcyclopropyl)methyl]amino]benzenecarbothioamide
CID 114903247
2-[methyl-[(3-methylphenyl)methyl]amino]ethanethioamide
CID 61414221
4-bromo-2-(N,3,5-trimethylanilino)benzenecarbothioamide
CID 114903105
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide (CID 114902862) is 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is Cc1cccc(CN(C)c2cc(Br)ccc2C(N)=S)c1.
What is the InChIKey of 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
The InChIKey is OTLWBMYORFBHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-11-4-3-5-12(8-11)10-19(2)15-9-13(17)6-7-14(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20).
What are the key properties of 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide?
4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 114902862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).