2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C16H21BrN2S2 — CID 115381089

IUPAC2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCCNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21
InChIInChI=1S/C16H21BrN2S2/c1-4-6-18-11-8-16(2,3)9-12-14(11)21-15(19-12)13-10(17)5-7-20-13/h5,7,11,18H,4,6,8-9H2,1-3H3
InChIKeyQBSPZCFSAAOJBV-UHFFFAOYSA-N
MW385.40 g/mol
LogP5.65
Rot. Bonds4

About 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 115381089) has the molecular formula C16H21BrN2S2 and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID115381089
Molecular FormulaC16H21BrN2S2
Molecular Weight385.40 g/mol
Exact Mass384.03
IUPAC Name2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCCNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21
InChIInChI=1S/C16H21BrN2S2/c1-4-6-18-11-8-16(2,3)9-12-14(11)21-15(19-12)13-10(17)5-7-20-13/h5,7,11,18H,4,6,8-9H2,1-3H3
InChIKeyQBSPZCFSAAOJBV-UHFFFAOYSA-N
XLogP5.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.40
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 115381089) is 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CCCNC1CC(C)(C)Cc2nc(-c3sccc3Br)sc21.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is QBSPZCFSAAOJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S2/c1-4-6-18-11-8-16(2,3)9-12-14(11)21-15(19-12)13-10(17)5-7-20-13/h5,7,11,18H,4,6,8-9H2,1-3H3.
What are the key properties of 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 385.40 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-5,5-dimethyl-N-propyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 115381089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).