1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea

C15H24N2O2S — CID 115570835

IUPAC1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCC(C)C)cc1OCC
InChIInChI=1S/C15H24N2O2S/c1-5-18-13-8-7-12(9-14(13)19-6-2)17-15(20)16-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,16,17,20)
InChIKeyUIHJMQMOSVRNNK-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.43
Rot. Bonds7

About 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea

1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea (PubChem CID 115570835) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
PubChem CID115570835
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCC(C)C)cc1OCC
InChIInChI=1S/C15H24N2O2S/c1-5-18-13-8-7-12(9-14(13)19-6-2)17-15(20)16-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,16,17,20)
InChIKeyUIHJMQMOSVRNNK-UHFFFAOYSA-N
XLogP3.43
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.43
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-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
3,4-diethoxy-N-(2-methylpropyl)benzamide
CID 918264
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
N-(3,4-diethoxyphenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853227
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100742977
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
3-(3,4-diethoxyphenyl)-N-(2-methylpropyl)propanamide
CID 92680043

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea (CID 115570835) is 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea is CCOc1ccc(NC(=S)NCC(C)C)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is UIHJMQMOSVRNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-18-13-8-7-12(9-14(13)19-6-2)17-15(20)16-10-11(3)4/h7-9,11H,5-6,10H2,1-4H3,(H2,16,17,20).
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea?
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 296.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115570835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).