2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C14H18BrN3S2 — CID 62752706

IUPAC2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)Cc3cc(Br)cs3)sc21
InChIInChI=1S/C14H18BrN3S2/c1-16-11-4-3-5-12-13(11)20-14(17-12)18(2)7-10-6-9(15)8-19-10/h6,8,11,16H,3-5,7H2,1-2H3
InChIKeyNCIVQSRUNRREMF-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.20
Rot. Bonds4

About 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62752706) has the molecular formula C14H18BrN3S2 and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62752706
Molecular FormulaC14H18BrN3S2
Molecular Weight372.36 g/mol
Exact Mass371.01
IUPAC Name2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)Cc3cc(Br)cs3)sc21
InChIInChI=1S/C14H18BrN3S2/c1-16-11-4-3-5-12-13(11)20-14(17-12)18(2)7-10-6-9(15)8-19-10/h6,8,11,16H,3-5,7H2,1-2H3
InChIKeyNCIVQSRUNRREMF-UHFFFAOYSA-N
XLogP4.20
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine with MolForge

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Related Compounds

2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62753964
2-N,7-N-dimethyl-2-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62750777
2-N,7-N-dimethyl-2-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62750253
2-N,7-N-dimethyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 112666317
2-N-[(5-chlorothiophen-2-yl)methyl]-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62754948
2-N,7-N-dimethyl-2-N-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751242
2-[methyl(thiophen-2-ylmethyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
CID 62752460
2-N-[2-(dimethylamino)ethyl]-7-N-methyl-2-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62752724
2-N-benzyl-7-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62751254
7-N-ethyl-2-N-methyl-2-N-(1,3-thiazol-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62754763
2-N-(3,3-dimethylbutan-2-yl)-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
CID 62754583
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 64623899

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62752706) is 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CNC1CCCc2nc(N(C)Cc3cc(Br)cs3)sc21.
What is the InChIKey of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is NCIVQSRUNRREMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S2/c1-16-11-4-3-5-12-13(11)20-14(17-12)18(2)7-10-6-9(15)8-19-10/h6,8,11,16H,3-5,7H2,1-2H3.
What are the key properties of 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 372.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromothiophen-2-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62752706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).