3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

C21H25Cl2N3OS — CID 3469414

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1Cl)C1CCN(C)CC1
InChIInChI=1S/C21H25Cl2N3OS/c1-25-11-9-17(10-12-25)26(14-15-5-3-4-6-18(15)23)21(28)24-19-13-16(22)7-8-20(19)27-2/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)
InChIKeySDJOXKXHHSZFTD-UHFFFAOYSA-N
MW438.42 g/mol
LogP5.30
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea

3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 3469414) has the molecular formula C21H25Cl2N3OS and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID3469414
Molecular FormulaC21H25Cl2N3OS
Molecular Weight438.42 g/mol
Exact Mass437.11
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1Cl)C1CCN(C)CC1
InChIInChI=1S/C21H25Cl2N3OS/c1-25-11-9-17(10-12-25)26(14-15-5-3-4-6-18(15)23)21(28)24-19-13-16(22)7-8-20(19)27-2/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28)
InChIKeySDJOXKXHHSZFTD-UHFFFAOYSA-N
XLogP5.30
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968068
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618
3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
CID 17382595
N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenyl)acetamide
CID 2666806
N-(5-chloro-2-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007817
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
1-(5-chloro-2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)urea
CID 971253
N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147444
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746
5-chloro-2-methoxy-N-[1-(1-methylpiperidin-4-yl)ethyl]aniline
CID 43307747
N-(5-chloro-2-methoxyphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152311
1-(5-chloro-2-methoxyphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 54459960

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea (CID 3469414) is 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is COc1ccc(Cl)cc1NC(=S)N(Cc1ccccc1Cl)C1CCN(C)CC1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is SDJOXKXHHSZFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3OS/c1-25-11-9-17(10-12-25)26(14-15-5-3-4-6-18(15)23)21(28)24-19-13-16(22)7-8-20(19)27-2/h3-8,13,17H,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea?
3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 438.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 3469414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).