N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide

C28H34N2OS — CID 177218555

IUPACN-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide
SMILESCc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)C2=CCCCC=N2)c1C
InChIInChI=1S/C28H34N2OS/c1-20-7-6-8-25(21(20)2)26(27-9-4-3-5-16-29-27)19-22-10-12-24(13-11-22)30-28(32)23-14-17-31-18-15-23/h6-13,16,23,26H,3-5,14-15,17-19H2,1-2H3,(H,30,32)
InChIKeyKTSZLXWOXBJOMS-UHFFFAOYSA-N
MW446.66 g/mol
LogP6.93
Rot. Bonds6

About N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide

N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide (PubChem CID 177218555) has the molecular formula C28H34N2OS and a molecular weight of 446.66 g/mol. Its IUPAC name is N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide.

Molecular Properties

Compound NameN-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide
PubChem CID177218555
Molecular FormulaC28H34N2OS
Molecular Weight446.66 g/mol
Exact Mass446.24
IUPAC NameN-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide
SMILESCc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)C2=CCCCC=N2)c1C
InChIInChI=1S/C28H34N2OS/c1-20-7-6-8-25(21(20)2)26(27-9-4-3-5-16-29-27)19-22-10-12-24(13-11-22)30-28(32)23-14-17-31-18-15-23/h6-13,16,23,26H,3-5,14-15,17-19H2,1-2H3,(H,30,32)
InChIKeyKTSZLXWOXBJOMS-UHFFFAOYSA-N
XLogP6.93
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide
CID 172505756
6-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]-2-methylnaphthalene-1-carboxylic acid
CID 177218596
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]-4-methylcyclohexane-1-carboxamide
CID 176560146
5-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-yl)pyridine-2-carboxamide
CID 172505548
N-[4-(2,6-dimethylanilino)phenyl]oxane-4-carboxamide
CID 112986425
(R)-(2,3-dimethylphenyl)-(oxan-4-yl)methanamine
CID 131424754
N-(2,3-dimethylphenyl)oxane-4-carboxamide
CID 31962553
1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
CID 177218721
N-[cyclobutyl-(2,3-dimethylphenyl)methyl]ethanamine
CID 64986462
3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 177218581
N-[5-(2,3-dimethylanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113032358
1-[1-bromo-2-(4-chlorophenyl)ethyl]-2,3-dimethylbenzene
CID 63542441

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide?
The IUPAC name of N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide (CID 177218555) is N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide.
What is the SMILES notation for N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide?
The canonical SMILES for N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide is Cc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)C2=CCCCC=N2)c1C.
What is the InChIKey of N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide?
The InChIKey is KTSZLXWOXBJOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2OS/c1-20-7-6-8-25(21(20)2)26(27-9-4-3-5-16-29-27)19-22-10-12-24(13-11-22)30-28(32)23-14-17-31-18-15-23/h6-13,16,23,26H,3-5,14-15,17-19H2,1-2H3,(H,30,32).
What are the key properties of N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide?
N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide has a molecular weight of 446.66 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide is sourced from PubChem (CID 177218555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).