1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea

C17H21N3O2S — CID 19685990

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ncccc2C)cc1OC
InChIInChI=1S/C17H21N3O2S/c1-12-5-4-9-18-16(12)20-17(23)19-10-8-13-6-7-14(21-2)15(11-13)22-3/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20,23)
InChIKeyUEULTYJZICJJOM-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.94
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 19685990) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID19685990
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2ncccc2C)cc1OC
InChIInChI=1S/C17H21N3O2S/c1-12-5-4-9-18-16(12)20-17(23)19-10-8-13-6-7-14(21-2)15(11-13)22-3/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20,23)
InChIKeyUEULTYJZICJJOM-UHFFFAOYSA-N
XLogP2.94
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylpyridin-2-amine
CID 62253339
1-(3-methyl-2-pyridinyl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703669
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(3-methyl-2-pyridinyl)oxamide
CID 108529757
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19703420
1-(3-bromo-2-pyridinyl)-3-[2-(3-methoxyphenyl)ethyl]thiourea
CID 19703444
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea (CID 19685990) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea is COc1ccc(CCNC(=S)Nc2ncccc2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is UEULTYJZICJJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-5-4-9-18-16(12)20-17(23)19-10-8-13-6-7-14(21-2)15(11-13)22-3/h4-7,9,11H,8,10H2,1-3H3,(H2,18,19,20,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 331.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 19685990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).