N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

C11H14N2S — CID 904164

IUPACN-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESc1ccc(NC2=NCCCCS2)cc1
InChIInChI=1S/C11H14N2S/c1-2-6-10(7-3-1)13-11-12-8-4-5-9-14-11/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyZRLLGZXMGFLFHR-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.98
Rot. Bonds1

About N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine

N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (PubChem CID 904164) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.

Molecular Properties

Compound NameN-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
PubChem CID904164
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC NameN-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine
SMILESc1ccc(NC2=NCCCCS2)cc1
InChIInChI=1S/C11H14N2S/c1-2-6-10(7-3-1)13-11-12-8-4-5-9-14-11/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKeyZRLLGZXMGFLFHR-UHFFFAOYSA-N
XLogP2.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The IUPAC name of N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine (CID 904164) is N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine.
What is the SMILES notation for N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The canonical SMILES for N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is c1ccc(NC2=NCCCCS2)cc1.
What is the InChIKey of N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
The InChIKey is ZRLLGZXMGFLFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S/c1-2-6-10(7-3-1)13-11-12-8-4-5-9-14-11/h1-3,6-7H,4-5,8-9H2,(H,12,13).
What are the key properties of N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine?
N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine has a molecular weight of 206.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-4,5,6,7-tetrahydro-1,3-thiazepin-2-amine is sourced from PubChem (CID 904164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).