4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

C16H17BrN2OS — CID 62970187

IUPAC4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccc(CN(C)c2ccc(C(N)=S)cc2)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-19(13-6-4-12(5-7-13)16(18)21)10-11-3-8-15(20-2)14(17)9-11/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyODHJLUMCRGDPEH-UHFFFAOYSA-N
MW365.30 g/mol
LogP3.73
Rot. Bonds5

About 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62970187) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62970187
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccc(CN(C)c2ccc(C(N)=S)cc2)cc1Br
InChIInChI=1S/C16H17BrN2OS/c1-19(13-6-4-12(5-7-13)16(18)21)10-11-3-8-15(20-2)14(17)9-11/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyODHJLUMCRGDPEH-UHFFFAOYSA-N
XLogP3.73
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.73
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-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
4-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 54987161
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
4-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 54984665
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107
3-bromo-4-(4-ethyl-2-methoxyphenoxy)benzenecarbothioamide
CID 107664923
2-methoxy-5-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978512
1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 20845006
3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
CID 115192752
5-[(4-fluoro-N-methylanilino)methyl]-2-methoxybenzenecarboximidamide
CID 65339992
N-[(3,4-dimethoxyphenyl)methyl]-N-methylpyridin-4-amine
CID 154730251
4-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (CID 62970187) is 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is COc1ccc(CN(C)c2ccc(C(N)=S)cc2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is ODHJLUMCRGDPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-19(13-6-4-12(5-7-13)16(18)21)10-11-3-8-15(20-2)14(17)9-11/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 365.30 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62970187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).