2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide

C16H17BrN2S — CID 61416527

IUPAC2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)Cc1ccccc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-19(11-13-7-3-5-9-15(13)17)10-12-6-2-4-8-14(12)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20)
InChIKeyHHRNKSOCLWEPMC-UHFFFAOYSA-N
MW349.30 g/mol
LogP3.72
Rot. Bonds5

About 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide

2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 61416527) has the molecular formula C16H17BrN2S and a molecular weight of 349.30 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
PubChem CID61416527
Molecular FormulaC16H17BrN2S
Molecular Weight349.30 g/mol
Exact Mass348.03
IUPAC Name2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccccc1Br)Cc1ccccc1C(N)=S
InChIInChI=1S/C16H17BrN2S/c1-19(11-13-7-3-5-9-15(13)17)10-12-6-2-4-8-14(12)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20)
InChIKeyHHRNKSOCLWEPMC-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 53.72
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

2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
2-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422594
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
N-[(2-bromophenyl)methyl]-N-methylhydroxylamine
CID 82613877
N-[(2-bromophenyl)methyl]-1-(2-chlorophenyl)-N-methylmethanamine
CID 60646435
2-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 54999669
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
1-(4-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylmethanamine
CID 60646410
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
[(2-bromophenyl)methyl-methylamino]methyl-trifluoroboranuide
CID 63701500
2-[[cyclohexyl(methyl)amino]methyl]benzenecarbothioamide
CID 24707191
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide (CID 61416527) is 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide is CN(Cc1ccccc1Br)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is HHRNKSOCLWEPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S/c1-19(11-13-7-3-5-9-15(13)17)10-12-6-2-4-8-14(12)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20).
What are the key properties of 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 349.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61416527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).