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

C14H18BrN3S2 — CID 62753964

IUPAC2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)Cc3csc(Br)c3)sc21
InChIInChI=1S/C14H18BrN3S2/c1-16-10-4-3-5-11-13(10)20-14(17-11)18(2)7-9-6-12(15)19-8-9/h6,8,10,16H,3-5,7H2,1-2H3
InChIKeyYJUGATSAORSLNJ-UHFFFAOYSA-N
MW372.36 g/mol
LogP4.20
Rot. Bonds4

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

2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62753964) has the molecular formula C14H18BrN3S2 and a molecular weight of 372.36 g/mol. Its IUPAC name is 2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62753964
Molecular FormulaC14H18BrN3S2
Molecular Weight372.36 g/mol
Exact Mass371.01
IUPAC Name2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCNC1CCCc2nc(N(C)Cc3csc(Br)c3)sc21
InChIInChI=1S/C14H18BrN3S2/c1-16-10-4-3-5-11-13(10)20-14(17-11)18(2)7-9-6-12(15)19-8-9/h6,8,10,16H,3-5,7H2,1-2H3
InChIKeyYJUGATSAORSLNJ-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-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 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) is 2-N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CNC1CCCc2nc(N(C)Cc3csc(Br)c3)sc21.
What is the InChIKey of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is YJUGATSAORSLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3S2/c1-16-10-4-3-5-11-13(10)20-14(17-11)18(2)7-9-6-12(15)19-8-9/h6,8,10,16H,3-5,7H2,1-2H3.
What are the key properties of 2-N-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-[(5-bromothiophen-3-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-[(5-bromothiophen-3-yl)methyl]-2-N,7-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62753964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).