1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea

C17H27N3S — CID 3943100

IUPAC1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1
InChIInChI=1S/C17H27N3S/c1-12(2)15-8-10-16(11-9-15)18-17(21)19-20-13(3)6-5-7-14(20)4/h8-14H,5-7H2,1-4H3,(H2,18,19,21)
InChIKeyBUTKNTYVLIJWGY-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.27
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea

1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 3943100) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID3943100
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1
InChIInChI=1S/C17H27N3S/c1-12(2)15-8-10-16(11-9-15)18-17(21)19-20-13(3)6-5-7-14(20)4/h8-14H,5-7H2,1-4H3,(H2,18,19,21)
InChIKeyBUTKNTYVLIJWGY-UHFFFAOYSA-N
XLogP4.27
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.27
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

8-(2-Methylbutan-2-yl)-2-phenyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 703114
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
N-bicyclo[2.2.1]hept-5-en-2-yl-N'-(4-isopropylphenyl)thiourea
CID 2809374
3-Amino-1-(4-methylphenyl)thiourea
CID 737132
4-(4-Ethylphenyl)-3-thiosemicarbazide
CID 3259670
1-[3-(Dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
CID 2486346
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779
1-(Tert-butylamino)-3-(4-methylphenyl)thiourea
CID 2731984
{[4-(Methylethyl)phenyl]amino}pyrrolidinylmethane-1-thione
CID 3273195
1-Cyclohexyl-3-(2-propan-2-ylphenyl)thiourea
CID 4076591
1-(3-Methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
CID 853377
N1-(3,4-Dimethylphenyl)piperidine-1-carbothioamide
CID 2725350

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea (CID 3943100) is 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NN2C(C)CCCC2C)cc1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is BUTKNTYVLIJWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-12(2)15-8-10-16(11-9-15)18-17(21)19-20-13(3)6-5-7-14(20)4/h8-14H,5-7H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea?
1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 305.49 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 3943100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).