2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide

C16H22N2OS — CID 65284525

IUPAC2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCC(=O)N(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H22N2OS/c1-16(2)8-7-14(19)18(10-9-16)11-12-5-3-4-6-13(12)15(17)20/h3-6H,7-11H2,1-2H3,(H2,17,20)
InChIKeyMPNLXXMZVDTIFA-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.86
Rot. Bonds3

About 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide

2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 65284525) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID65284525
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC1(C)CCC(=O)N(Cc2ccccc2C(N)=S)CC1
InChIInChI=1S/C16H22N2OS/c1-16(2)8-7-14(19)18(10-9-16)11-12-5-3-4-6-13(12)15(17)20/h3-6H,7-11H2,1-2H3,(H2,17,20)
InChIKeyMPNLXXMZVDTIFA-UHFFFAOYSA-N
XLogP2.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.86
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-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide (CID 65284525) is 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide is CC1(C)CCC(=O)N(Cc2ccccc2C(N)=S)CC1.
What is the InChIKey of 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is MPNLXXMZVDTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-16(2)8-7-14(19)18(10-9-16)11-12-5-3-4-6-13(12)15(17)20/h3-6H,7-11H2,1-2H3,(H2,17,20).
What are the key properties of 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide?
2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 290.43 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 65284525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).