N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide

C25H29N3OS — CID 172505756

IUPACN-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide
SMILESCc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)c2cnc[nH]2)c1C
InChIInChI=1S/C25H29N3OS/c1-17-4-3-5-22(18(17)2)23(24-15-26-16-27-24)14-19-6-8-21(9-7-19)28-25(30)20-10-12-29-13-11-20/h3-9,15-16,20,23H,10-14H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyAJTILJPGYPETDK-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.57
Rot. Bonds6

About N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide

N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide (PubChem CID 172505756) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide.

Molecular Properties

Compound NameN-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide
PubChem CID172505756
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC NameN-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide
SMILESCc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)c2cnc[nH]2)c1C
InChIInChI=1S/C25H29N3OS/c1-17-4-3-5-22(18(17)2)23(24-15-26-16-27-24)14-19-6-8-21(9-7-19)28-25(30)20-10-12-29-13-11-20/h3-9,15-16,20,23H,10-14H2,1-2H3,(H,26,27)(H,28,30)
InChIKeyAJTILJPGYPETDK-UHFFFAOYSA-N
XLogP5.57
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.57
H-Bond Donors ≤ 52
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-(4,5-dihydro-3H-azepin-7-yl)-2-(2,3-dimethylphenyl)ethyl]phenyl]oxane-4-carbothioamide
CID 177218555
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
5-[1-(2,3-dimethylphenyl)-2-(3,4-dimethylphenyl)ethyl]-1H-imidazole
CID 177218655
3-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 177218581
2-[[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]benzoyl]amino]acetic acid
CID 172505587
4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-2-hydroxybenzoic acid
CID 172505577
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-3-fluorophenyl]acetamide
CID 172505573
7-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 172505740
5-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole;formic acid
CID 155150082
5-[(1S)-1,2,2,2-tetradeuterio-1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
CID 169437868
2-[2-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethoxy]ethoxy]ethanamine
CID 172505839

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide?
The IUPAC name of N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide (CID 172505756) is N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide.
What is the SMILES notation for N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide?
The canonical SMILES for N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide is Cc1cccc(C(Cc2ccc(NC(=S)C3CCOCC3)cc2)c2cnc[nH]2)c1C.
What is the InChIKey of N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide?
The InChIKey is AJTILJPGYPETDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-17-4-3-5-22(18(17)2)23(24-15-26-16-27-24)14-19-6-8-21(9-7-19)28-25(30)20-10-12-29-13-11-20/h3-9,15-16,20,23H,10-14H2,1-2H3,(H,26,27)(H,28,30).
What are the key properties of N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide?
N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide has a molecular weight of 419.59 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3-dimethylphenyl)-2-(1H-imidazol-5-yl)ethyl]phenyl]oxane-4-carbothioamide is sourced from PubChem (CID 172505756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).