1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

C18H29N3S — CID 43076890

IUPAC1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCC(C)N2CCCCC2C)c1
InChIInChI=1S/C18H29N3S/c1-13-8-9-14(2)17(11-13)20-18(22)19-12-16(4)21-10-6-5-7-15(21)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H2,19,20,22)
InChIKeyOGVHHCCEMJAVKX-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.85
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 43076890) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
PubChem CID43076890
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1ccc(C)c(NC(=S)NCC(C)N2CCCCC2C)c1
InChIInChI=1S/C18H29N3S/c1-13-8-9-14(2)17(11-13)20-18(22)19-12-16(4)21-10-6-5-7-15(21)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H2,19,20,22)
InChIKeyOGVHHCCEMJAVKX-UHFFFAOYSA-N
XLogP3.85
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
CID 98682579
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076905
1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076912
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
N-(2,5-dimethylphenyl)-2-(2-methylpiperidin-1-yl)-2-oxoacetamide
CID 47336445
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(2,5-dimethylphenyl)-3-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyl]thiourea
CID 7939385
1-(2,5-dimethylpyrazol-3-yl)-3-[2-(2-methylpiperidin-1-yl)propyl]urea
CID 51080593
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111381071

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (CID 43076890) is 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is Cc1ccc(C)c(NC(=S)NCC(C)N2CCCCC2C)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is OGVHHCCEMJAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-13-8-9-14(2)17(11-13)20-18(22)19-12-16(4)21-10-6-5-7-15(21)3/h8-9,11,15-16H,5-7,10,12H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 319.52 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 43076890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).