1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

C18H29N3S — CID 43076889

IUPAC1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NCC(C)N1CCCCC1C
InChIInChI=1S/C18H29N3S/c1-13-8-7-9-14(2)17(13)20-18(22)19-12-16(4)21-11-6-5-10-15(21)3/h7-9,15-16H,5-6,10-12H2,1-4H3,(H2,19,20,22)
InChIKeyDUDCZGJOECMPLN-UHFFFAOYSA-N
MW319.52 g/mol
LogP3.85
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea

1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 43076889) has the molecular formula C18H29N3S and a molecular weight of 319.52 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
PubChem CID43076889
Molecular FormulaC18H29N3S
Molecular Weight319.52 g/mol
Exact Mass319.21
IUPAC Name1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCc1cccc(C)c1NC(=S)NCC(C)N1CCCCC1C
InChIInChI=1S/C18H29N3S/c1-13-8-7-9-14(2)17(13)20-18(22)19-12-16(4)21-11-6-5-10-15(21)3/h7-9,15-16H,5-6,10-12H2,1-4H3,(H2,19,20,22)
InChIKeyDUDCZGJOECMPLN-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-(2,5-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076890
1-(4-fluorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076912
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076905
1-(2,4-difluorophenyl)-3-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]thiourea
CID 98682579
1-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]-3-(2,4,6-trimethylphenyl)urea
CID 129418976
1-(furan-2-ylmethyl)-3-[(2S)-2-[(2R)-2-methylpiperidin-1-yl]propyl]thiourea
CID 51881993
1-(2-chlorophenyl)-3-[(2R)-2-[(2R)-2-methylpiperidin-1-yl]propyl]urea
CID 129368276
N-[(2R)-2-[(2S)-2-methylpiperidin-1-yl]propyl]pyridine-4-carboxamide
CID 98719912
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135052
(2R)-N-(2,6-dimethylphenyl)-1-propan-2-ylpiperidine-2-carboxamide
CID 125331278
N-(2,6-dimethylphenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 6994156
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375646

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea (CID 43076889) is 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is Cc1cccc(C)c1NC(=S)NCC(C)N1CCCCC1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is DUDCZGJOECMPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3S/c1-13-8-7-9-14(2)17(13)20-18(22)19-12-16(4)21-11-6-5-10-15(21)3/h7-9,15-16H,5-6,10-12H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea?
1-(2,6-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-(2,6-dimethylphenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 43076889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).