N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C11H12Cl2N2S — CID 23273047

IUPACN-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESClc1cccc(Cl)c1NC1=NCCCCS1
InChIInChI=1S/C11H12Cl2N2S/c12-8-4-3-5-9(13)10(8)15-11-14-6-1-2-7-16-11/h3-5H,1-2,6-7H2,(H,14,15)
InChIKeyHEOAPVSGKRJCBX-UHFFFAOYSA-N
MW275.20 g/mol
LogP4.29
Rot. Bonds1

About N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 23273047) has the molecular formula C11H12Cl2N2S and a molecular weight of 275.20 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID23273047
Molecular FormulaC11H12Cl2N2S
Molecular Weight275.20 g/mol
Exact Mass274.01
IUPAC NameN-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESClc1cccc(Cl)c1NC1=NCCCCS1
InChIInChI=1S/C11H12Cl2N2S/c12-8-4-3-5-9(13)10(8)15-11-14-6-1-2-7-16-11/h3-5H,1-2,6-7H2,(H,14,15)
InChIKeyHEOAPVSGKRJCBX-UHFFFAOYSA-N
XLogP4.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 23273047) is N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is Clc1cccc(Cl)c1NC1=NCCCCS1.
What is the InChIKey of N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is HEOAPVSGKRJCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2S/c12-8-4-3-5-9(13)10(8)15-11-14-6-1-2-7-16-11/h3-5H,1-2,6-7H2,(H,14,15).
What are the key properties of N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 275.20 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 23273047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).