4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

C25H30N4O2S2 — CID 3786702

IUPAC4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cccc(SC)c3)CC2)cc(OC)c1
InChIInChI=1S/C25H30N4O2S2/c1-30-21-13-18(14-22(16-21)31-2)17-29-12-9-26-24(29)19-7-10-28(11-8-19)25(32)27-20-5-4-6-23(15-20)33-3/h4-6,9,12-16,19H,7-8,10-11,17H2,1-3H3,(H,27,32)
InChIKeyGDNSKDNVWVONRR-UHFFFAOYSA-N
MW482.68 g/mol
LogP5.25
Rot. Bonds7

About 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide

4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (PubChem CID 3786702) has the molecular formula C25H30N4O2S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
PubChem CID3786702
Molecular FormulaC25H30N4O2S2
Molecular Weight482.68 g/mol
Exact Mass482.18
IUPAC Name4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
SMILESCOc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cccc(SC)c3)CC2)cc(OC)c1
InChIInChI=1S/C25H30N4O2S2/c1-30-21-13-18(14-22(16-21)31-2)17-29-12-9-26-24(29)19-7-10-28(11-8-19)25(32)27-20-5-4-6-23(15-20)33-3/h4-6,9,12-16,19H,7-8,10-11,17H2,1-3H3,(H,27,32)
InChIKeyGDNSKDNVWVONRR-UHFFFAOYSA-N
XLogP5.25
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioyl]amino]benzoate
CID 3870720
N-(5-chloro-2-fluorophenyl)-4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3787464
N-(3-methylsulfanylphenyl)-4-[1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3716311
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(2-methoxy-4-nitrophenyl)piperidine-1-carbothioamide
CID 3748440
N-(2,3-dihydro-1H-inden-5-yl)-4-[1-[(4-propan-2-ylphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3802814
N-[3-(diethylamino)propyl]-4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3353571
4-[methyl(propan-2-yl)amino]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide
CID 3452632
[4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 3677458
[4-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 3867068
3-[(4-fluorophenyl)methyl]-N-(3-methylsulfanylphenyl)-1,3-diazinane-1-carbothioamide
CID 4097934
4-(1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carbothioamide
CID 1430350
N-[(2,3-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbothioamide
CID 3344255

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide (CID 3786702) is 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is COc1cc(Cn2ccnc2C2CCN(C(=S)Nc3cccc(SC)c3)CC2)cc(OC)c1.
What is the InChIKey of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
The InChIKey is GDNSKDNVWVONRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S2/c1-30-21-13-18(14-22(16-21)31-2)17-29-12-9-26-24(29)19-7-10-28(11-8-19)25(32)27-20-5-4-6-23(15-20)33-3/h4-6,9,12-16,19H,7-8,10-11,17H2,1-3H3,(H,27,32).
What are the key properties of 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide?
4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide has a molecular weight of 482.68 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,5-dimethoxyphenyl)methyl]imidazol-2-yl]-N-(3-methylsulfanylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 3786702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).