1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea

C18H29N3S — CID 133216801

IUPAC1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCCC(C)C2)c(C)c1
InChIInChI=1S/C18H29N3S/c1-14-7-8-17(16(3)12-14)20-18(22)19-9-5-11-21-10-4-6-15(2)13-21/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H2,19,20,22)
InChIKeyMCNWUHGQHKHTNS-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.71
Rot. Bonds5

About 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea

1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 133216801) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
PubChem CID133216801
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCN2CCCC(C)C2)c(C)c1
InChIInChI=1S/C18H29N3S/c1-14-7-8-17(16(3)12-14)20-18(22)19-9-5-11-21-10-4-6-15(2)13-21/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H2,19,20,22)
InChIKeyMCNWUHGQHKHTNS-UHFFFAOYSA-N
XLogP3.71
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 125048481
1-(2,6-difluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739285
N'-(4-ethoxy-2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)propyl]oxamide
CID 86827115
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
1-(3-methoxyphenyl)-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100738954
1-(3-chloro-4-fluorophenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 133216819
1-(3-chloro-4-fluorophenyl)-3-[3-[(3S)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739204
1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
N,N-dimethyl-4-[3-[(3S)-3-methylpiperidin-1-yl]propylcarbamothioylamino]benzamide
CID 100739628
ethyl 2-chloro-5-[3-(3-methylpiperidin-1-yl)propylcarbamothioylamino]benzoate
CID 133216839
2,5-dimethyl-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzenesulfonamide
CID 94061337
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea (CID 133216801) is 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea is Cc1ccc(NC(=S)NCCCN2CCCC(C)C2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is MCNWUHGQHKHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-14-7-8-17(16(3)12-14)20-18(22)19-9-5-11-21-10-4-6-15(2)13-21/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea?
1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 319.52 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[3-(3-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 133216801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).