4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride

C12H16ClFN2S — CID 162320065

IUPAC4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride
SMILESCC1(c2ccc(F)cc2)CCCSC(N)=N1.Cl
InChIInChI=1S/C12H15FN2S.ClH/c1-12(7-2-8-16-11(14)15-12)9-3-5-10(13)6-4-9;/h3-6H,2,7-8H2,1H3,(H2,14,15);1H
InChIKeyVCYVZZPINRRARS-UHFFFAOYSA-N
MW274.79 g/mol
LogP3.30
Rot. Bonds1

About 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride

4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride (PubChem CID 162320065) has the molecular formula C12H16ClFN2S and a molecular weight of 274.79 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride.

Molecular Properties

Compound Name4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride
PubChem CID162320065
Molecular FormulaC12H16ClFN2S
Molecular Weight274.79 g/mol
Exact Mass274.07
IUPAC Name4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride
SMILESCC1(c2ccc(F)cc2)CCCSC(N)=N1.Cl
InChIInChI=1S/C12H15FN2S.ClH/c1-12(7-2-8-16-11(14)15-12)9-3-5-10(13)6-4-9;/h3-6H,2,7-8H2,1H3,(H2,14,15);1H
InChIKeyVCYVZZPINRRARS-UHFFFAOYSA-N
XLogP3.30
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride?
The IUPAC name of 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride (CID 162320065) is 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride.
What is the SMILES notation for 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride?
The canonical SMILES for 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride is CC1(c2ccc(F)cc2)CCCSC(N)=N1.Cl.
What is the InChIKey of 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride?
The InChIKey is VCYVZZPINRRARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2S.ClH/c1-12(7-2-8-16-11(14)15-12)9-3-5-10(13)6-4-9;/h3-6H,2,7-8H2,1H3,(H2,14,15);1H.
What are the key properties of 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride?
4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride has a molecular weight of 274.79 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-4-methyl-6,7-dihydro-5H-1,3-thiazepin-2-amine;hydrochloride is sourced from PubChem (CID 162320065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).