1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione

C23H27N3OS — CID 18292330

IUPAC1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione
SMILESCOc1ccc(CN(Cn2ccn(-c3cc(C)ccc3C)c2=S)C2CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17-4-5-18(2)22(14-17)26-13-12-24(23(26)28)16-25(20-8-9-20)15-19-6-10-21(27-3)11-7-19/h4-7,10-14,20H,8-9,15-16H2,1-3H3
InChIKeyCTPFFLPNVXMHSR-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.26
Rot. Bonds7

About 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione

1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione (PubChem CID 18292330) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione.

Molecular Properties

Compound Name1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione
PubChem CID18292330
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione
SMILESCOc1ccc(CN(Cn2ccn(-c3cc(C)ccc3C)c2=S)C2CC2)cc1
InChIInChI=1S/C23H27N3OS/c1-17-4-5-18(2)22(14-17)26-13-12-24(23(26)28)16-25(20-8-9-20)15-19-6-10-21(27-3)11-7-19/h4-7,10-14,20H,8-9,15-16H2,1-3H3
InChIKeyCTPFFLPNVXMHSR-UHFFFAOYSA-N
XLogP5.26
TPSA22.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-methyl-5-phenyl-1,2,4-triazole-3-thione
CID 9281691
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553
(5R)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9281583
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9281625
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9281694
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 9281789
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281596
N-(2-bromo-4-methylphenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]acetamide
CID 8770119
N-[(4-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 42795161
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-[(E)-2-phenylethenyl]-1H-1,2,4-triazole-3-thione
CID 18167601

Frequently Asked Questions

What is the IUPAC name of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione?
The IUPAC name of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione (CID 18292330) is 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione.
What is the SMILES notation for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione?
The canonical SMILES for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione is COc1ccc(CN(Cn2ccn(-c3cc(C)ccc3C)c2=S)C2CC2)cc1.
What is the InChIKey of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione?
The InChIKey is CTPFFLPNVXMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-17-4-5-18(2)22(14-17)26-13-12-24(23(26)28)16-25(20-8-9-20)15-19-6-10-21(27-3)11-7-19/h4-7,10-14,20H,8-9,15-16H2,1-3H3.
What are the key properties of 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione?
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione has a molecular weight of 393.56 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3-(2,5-dimethylphenyl)imidazole-2-thione is sourced from PubChem (CID 18292330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).