1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea

C21H27N3O4S2 — CID 27109373

IUPAC1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1OC
InChIInChI=1S/C21H27N3O4S2/c1-15-5-4-12-24(14-15)30(25,26)18-9-6-16(7-10-18)22-21(29)23-17-8-11-19(27-2)20(13-17)28-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,23,29)/t15-/m0/s1
InChIKeyAHNAXXKQMXMEGG-HNNXBMFYSA-N
MW449.60 g/mol
LogP3.93
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea (PubChem CID 27109373) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea
PubChem CID27109373
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1OC
InChIInChI=1S/C21H27N3O4S2/c1-15-5-4-12-24(14-15)30(25,26)18-9-6-16(7-10-18)22-21(29)23-17-8-11-19(27-2)20(13-17)28-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,23,29)/t15-/m0/s1
InChIKeyAHNAXXKQMXMEGG-HNNXBMFYSA-N
XLogP3.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 1296321
3,4,5-trimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311736
1-(4-bromophenyl)sulfonyl-N-(3,4-dimethoxyphenyl)piperidine-3-carboxamide
CID 4045668
(3R)-N-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26690986
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
3,5-dimethoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311561
4-methoxy-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17311372
N-(4-chlorophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 5201160
(2R)-N-tert-butyl-2-(3,4-dimethoxyphenyl)-2-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]acetamide
CID 124765969
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazine
CID 98402108
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea (CID 27109373) is 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea is COc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
The InChIKey is AHNAXXKQMXMEGG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15-5-4-12-24(14-15)30(25,26)18-9-6-16(7-10-18)22-21(29)23-17-8-11-19(27-2)20(13-17)28-3/h6-11,13,15H,4-5,12,14H2,1-3H3,(H2,22,23,29)/t15-/m0/s1.
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea has a molecular weight of 449.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]thiourea is sourced from PubChem (CID 27109373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).