4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine

C13H19BrN2O2S — CID 107582888

IUPAC4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1cc(Br)cc(NC2(CN)CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-6-11(14)8-12(7-10)16-13(9-15)2-4-19(17,18)5-3-13/h6-8,16H,2-5,9,15H2,1H3
InChIKeyIJWSVTNBFOFNRP-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.08
Rot. Bonds3

About 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine

4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine (PubChem CID 107582888) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine
PubChem CID107582888
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1cc(Br)cc(NC2(CN)CCS(=O)(=O)CC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-6-11(14)8-12(7-10)16-13(9-15)2-4-19(17,18)5-3-13/h6-8,16H,2-5,9,15H2,1H3
InChIKeyIJWSVTNBFOFNRP-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-N-(3-bromo-5-methylphenyl)thian-4-amine
CID 107582925
N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline
CID 107582845
3-(aminomethyl)-N-(2-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 82757178
N-[1-(aminomethyl)cyclopentyl]-4-methylaniline
CID 65379015
4-(aminomethyl)-N-(4-bromo-3,5-dimethylphenyl)oxan-4-amine
CID 107573137
4-(aminomethyl)-N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 65376469
8-(aminomethyl)-N-(4-methylphenyl)spiro[4.5]decan-8-amine
CID 114818195
N-[1-(aminomethyl)cyclobutyl]-4-bromoaniline
CID 79521267
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
4-(3-methylanilino)-1,1-dioxothiane-4-carboxamide
CID 54983212
N-(3-bromo-5-methylphenyl)-1-carbamothioylcyclopropane-1-carboxamide
CID 107583687
N-(3-bromo-5-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 107577182

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine (CID 107582888) is 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine is Cc1cc(Br)cc(NC2(CN)CCS(=O)(=O)CC2)c1.
What is the InChIKey of 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is IJWSVTNBFOFNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-6-11(14)8-12(7-10)16-13(9-15)2-4-19(17,18)5-3-13/h6-8,16H,2-5,9,15H2,1H3.
What are the key properties of 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine?
4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 347.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-(3-bromo-5-methylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 107582888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).