N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine

C16H22N2S — CID 107803878

IUPACN-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine
SMILESCCC1CCCC(Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H22N2S/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-15-16(10-14)19-11-17-15/h8-13,18H,2-7H2,1H3
InChIKeyUGEWWDIBRBSCBW-UHFFFAOYSA-N
MW274.43 g/mol
LogP5.07
Rot. Bonds3

About N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine

N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine (PubChem CID 107803878) has the molecular formula C16H22N2S and a molecular weight of 274.43 g/mol. Its IUPAC name is N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine
PubChem CID107803878
Molecular FormulaC16H22N2S
Molecular Weight274.43 g/mol
Exact Mass274.15
IUPAC NameN-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine
SMILESCCC1CCCC(Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H22N2S/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-15-16(10-14)19-11-17-15/h8-13,18H,2-7H2,1H3
InChIKeyUGEWWDIBRBSCBW-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine?
The IUPAC name of N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine (CID 107803878) is N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine is CCC1CCCC(Nc2ccc3ncsc3c2)CC1.
What is the InChIKey of N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine?
The InChIKey is UGEWWDIBRBSCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S/c1-2-12-4-3-5-13(7-6-12)18-14-8-9-15-16(10-14)19-11-17-15/h8-13,18H,2-7H2,1H3.
What are the key properties of N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine?
N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine has a molecular weight of 274.43 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylcycloheptyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107803878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).