1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea

C17H28N2O2S — CID 3611991

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28N2O2S/c1-12(17(2,3)4)19-16(22)18-10-9-13-7-8-14(20-5)15(11-13)21-6/h7-8,11-12H,9-10H2,1-6H3,(H2,18,19,22)
InChIKeyPSVHJSLXHJDZOM-UHFFFAOYSA-N
MW324.49 g/mol
LogP3.14
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea (PubChem CID 3611991) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
PubChem CID3611991
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28N2O2S/c1-12(17(2,3)4)19-16(22)18-10-9-13-7-8-14(20-5)15(11-13)21-6/h7-8,11-12H,9-10H2,1-6H3,(H2,18,19,22)
InChIKeyPSVHJSLXHJDZOM-UHFFFAOYSA-N
XLogP3.14
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675268
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 2954792
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methylpropyl)oxamide
CID 3102524
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1,2,4-triazol-4-yl)thiourea
CID 19687038
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2250640
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N'-butan-2-yl-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108941786
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea (CID 3611991) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea is COc1ccc(CCNC(=S)NC(C)C(C)(C)C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
The InChIKey is PSVHJSLXHJDZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12(17(2,3)4)19-16(22)18-10-9-13-7-8-14(20-5)15(11-13)21-6/h7-8,11-12H,9-10H2,1-6H3,(H2,18,19,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea has a molecular weight of 324.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea is sourced from PubChem (CID 3611991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).