1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea

C17H28N3O2S+ — CID 7450087

IUPAC1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC[NH+](C(C)C)CC2)c(OC)c1
InChIInChI=1S/C17H27N3O2S/c1-12(2)20-9-7-13(8-10-20)18-17(23)19-15-6-5-14(21-3)11-16(15)22-4/h5-6,11-13H,7-10H2,1-4H3,(H2,18,19,23)/p+1
InChIKeyZCLDVABMGYLPIQ-UHFFFAOYSA-O
MW338.50 g/mol
LogP1.45
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea

1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea (PubChem CID 7450087) has the molecular formula C17H28N3O2S+ and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
PubChem CID7450087
Molecular FormulaC17H28N3O2S+
Molecular Weight338.50 g/mol
Exact Mass338.19
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea
SMILESCOc1ccc(NC(=S)NC2CC[NH+](C(C)C)CC2)c(OC)c1
InChIInChI=1S/C17H27N3O2S/c1-12(2)20-9-7-13(8-10-20)18-17(23)19-15-6-5-14(21-3)11-16(15)22-4/h5-6,11-13H,7-10H2,1-4H3,(H2,18,19,23)/p+1
InChIKeyZCLDVABMGYLPIQ-UHFFFAOYSA-O
XLogP1.45
TPSA46.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-(2,3-dihydro-1H-inden-2-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 8547035
1-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(2,4-dimethoxyphenyl)thiourea
CID 43813849
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]thiourea
CID 23027635
1-(2,4-dimethoxyphenyl)-3-(4-methylpiperazin-4-ium-1-yl)thiourea
CID 4743611
1-N-cyclopropyl-4-N-(2,4-dimethoxyphenyl)benzene-1,4-dicarboxamide
CID 109043393
1,2-dicyclohexyl-3-(2,4-dimethoxyphenyl)guanidine
CID 23627147
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea (CID 7450087) is 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea is COc1ccc(NC(=S)NC2CC[NH+](C(C)C)CC2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
The InChIKey is ZCLDVABMGYLPIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27N3O2S/c1-12(2)20-9-7-13(8-10-20)18-17(23)19-15-6-5-14(21-3)11-16(15)22-4/h5-6,11-13H,7-10H2,1-4H3,(H2,18,19,23)/p+1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea?
1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea has a molecular weight of 338.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(1-propan-2-ylpiperidin-1-ium-4-yl)thiourea is sourced from PubChem (CID 7450087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).