3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea

C24H32ClN3O2S — CID 4674618

IUPAC3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CCN(C(=S)Nc2cccc(Cl)c2C)C2CCN(C)CC2)cc1OC
InChIInChI=1S/C24H32ClN3O2S/c1-17-20(25)6-5-7-21(17)26-24(31)28(19-11-13-27(2)14-12-19)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16,19H,10-15H2,1-4H3,(H,26,31)
InChIKeyZKEYZHFNQHOXNO-UHFFFAOYSA-N
MW462.06 g/mol
LogP5.00
Rot. Bonds7

About 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea

3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 4674618) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID4674618
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CCN(C(=S)Nc2cccc(Cl)c2C)C2CCN(C)CC2)cc1OC
InChIInChI=1S/C24H32ClN3O2S/c1-17-20(25)6-5-7-21(17)26-24(31)28(19-11-13-27(2)14-12-19)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16,19H,10-15H2,1-4H3,(H,26,31)
InChIKeyZKEYZHFNQHOXNO-UHFFFAOYSA-N
XLogP5.00
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.06
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenyl)-1-(1-methylpiperidin-4-yl)thiourea
CID 4991293
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 3469414
ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
CID 12005254
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 108896725
(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7677144
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704
N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 4231129
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]ethanamine
CID 124753174
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3416363
3-(2-chloro-6-methylphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3545236
N-[(2,6-dichlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
CID 1376281

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea (CID 4674618) is 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea is COc1ccc(CCN(C(=S)Nc2cccc(Cl)c2C)C2CCN(C)CC2)cc1OC.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is ZKEYZHFNQHOXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O2S/c1-17-20(25)6-5-7-21(17)26-24(31)28(19-11-13-27(2)14-12-19)15-10-18-8-9-22(29-3)23(16-18)30-4/h5-9,16,19H,10-15H2,1-4H3,(H,26,31).
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea?
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 462.06 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 4674618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).