2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide

C17H17ClN2S — CID 63153784

IUPAC2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2S/c18-14-8-3-9-15(16(14)17(19)21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11H2,(H2,19,21)
InChIKeyLFTSRTHUQZQMCE-UHFFFAOYSA-N
MW316.86 g/mol
LogP3.93
Rot. Bonds2

About 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide

2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide (PubChem CID 63153784) has the molecular formula C17H17ClN2S and a molecular weight of 316.86 g/mol. Its IUPAC name is 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
PubChem CID63153784
Molecular FormulaC17H17ClN2S
Molecular Weight316.86 g/mol
Exact Mass316.08
IUPAC Name2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide
SMILESNC(=S)c1c(Cl)cccc1N1CCCc2ccccc2C1
InChIInChI=1S/C17H17ClN2S/c18-14-8-3-9-15(16(14)17(19)21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11H2,(H2,19,21)
InChIKeyLFTSRTHUQZQMCE-UHFFFAOYSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 53.93
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 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide (CID 63153784) is 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide is NC(=S)c1c(Cl)cccc1N1CCCc2ccccc2C1.
What is the InChIKey of 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
The InChIKey is LFTSRTHUQZQMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2S/c18-14-8-3-9-15(16(14)17(19)21)20-10-4-7-12-5-1-2-6-13(12)11-20/h1-3,5-6,8-9H,4,7,10-11H2,(H2,19,21).
What are the key properties of 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide?
2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide has a molecular weight of 316.86 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)benzenecarbothioamide is sourced from PubChem (CID 63153784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).