1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea

C20H25ClN4S — CID 133149846

IUPAC1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NCc3ccccc3Cl)cn2)C1
InChIInChI=1S/C20H25ClN4S/c1-14-9-15(2)13-25(12-14)19-8-7-17(11-22-19)24-20(26)23-10-16-5-3-4-6-18(16)21/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,23,24,26)
InChIKeyZNYHUPREBWVNCV-UHFFFAOYSA-N
MW388.97 g/mol
LogP4.70
Rot. Bonds4

About 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea

1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea (PubChem CID 133149846) has the molecular formula C20H25ClN4S and a molecular weight of 388.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
PubChem CID133149846
Molecular FormulaC20H25ClN4S
Molecular Weight388.97 g/mol
Exact Mass388.15
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NCc3ccccc3Cl)cn2)C1
InChIInChI=1S/C20H25ClN4S/c1-14-9-15(2)13-25(12-14)19-8-7-17(11-22-19)24-20(26)23-10-16-5-3-4-6-18(16)21/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,23,24,26)
InChIKeyZNYHUPREBWVNCV-UHFFFAOYSA-N
XLogP4.70
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.97
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]thiourea
CID 100782062
1-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]-3-propan-2-ylthiourea
CID 133219875
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
CID 133149931
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[(2-chlorophenyl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100782054
4-[[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 82034786
N-[(2-chlorophenyl)methyl]-3,5-dimethylpiperidine-1-carboxamide
CID 108897666
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100781949
1-[(2-chlorophenyl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197173
[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 61257054
5-(chloromethyl)-2-(3,5-dimethylpiperidin-1-yl)pyridine
CID 61257198

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea (CID 133149846) is 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea is CC1CC(C)CN(c2ccc(NC(=S)NCc3ccccc3Cl)cn2)C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The InChIKey is ZNYHUPREBWVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4S/c1-14-9-15(2)13-25(12-14)19-8-7-17(11-22-19)24-20(26)23-10-16-5-3-4-6-18(16)21/h3-8,11,14-15H,9-10,12-13H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea has a molecular weight of 388.97 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 133149846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).