7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide

C17H18N2S2 — CID 89078326

IUPAC7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
SMILESCc1ccc2c(c1)CN(C(=S)Nc1ccccc1)CCS2
InChIInChI=1S/C17H18N2S2/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyYQLJPPFGQSVILY-UHFFFAOYSA-N
MW314.48 g/mol
LogP4.30
Rot. Bonds1

About 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide

7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide (PubChem CID 89078326) has the molecular formula C17H18N2S2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide.

Molecular Properties

Compound Name7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
PubChem CID89078326
Molecular FormulaC17H18N2S2
Molecular Weight314.48 g/mol
Exact Mass314.09
IUPAC Name7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide
SMILESCc1ccc2c(c1)CN(C(=S)Nc1ccccc1)CCS2
InChIInChI=1S/C17H18N2S2/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20)
InChIKeyYQLJPPFGQSVILY-UHFFFAOYSA-N
XLogP4.30
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The IUPAC name of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide (CID 89078326) is 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide.
What is the SMILES notation for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The canonical SMILES for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide is Cc1ccc2c(c1)CN(C(=S)Nc1ccccc1)CCS2.
What is the InChIKey of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
The InChIKey is YQLJPPFGQSVILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S2/c1-13-7-8-16-14(11-13)12-19(9-10-21-16)17(20)18-15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3,(H,18,20).
What are the key properties of 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide?
7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide has a molecular weight of 314.48 g/mol, XLogP of 4.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-N-phenyl-3,5-dihydro-2H-1,4-benzothiazepine-4-carbothioamide is sourced from PubChem (CID 89078326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).