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

C14H22N2O3S — CID 8660360

IUPAC1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCOC)cc1OCC
InChIInChI=1S/C14H22N2O3S/c1-4-18-12-7-6-11(10-13(12)19-5-2)16-14(20)15-8-9-17-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,16,20)
InChIKeyKMJUPCUGZIZBQK-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.42
Rot. Bonds8

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

1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea (PubChem CID 8660360) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
PubChem CID8660360
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCOC)cc1OCC
InChIInChI=1S/C14H22N2O3S/c1-4-18-12-7-6-11(10-13(12)19-5-2)16-14(20)15-8-9-17-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,16,20)
InChIKeyKMJUPCUGZIZBQK-UHFFFAOYSA-N
XLogP2.42
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8620154
1-(3,4-diethoxyphenyl)-3-(2-methylpropyl)thiourea
CID 115570835
1-(3-ethoxy-4-methylphenyl)-3-(2-methoxyethyl)urea
CID 56824215
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-[2-(3,4-diethoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8659242
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
N-(3,4-diethoxyphenyl)acetamide
CID 13120229
1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
CID 8660330
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea (CID 8660360) is 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea is CCOc1ccc(NC(=S)NCCOC)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea?
The InChIKey is KMJUPCUGZIZBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-18-12-7-6-11(10-13(12)19-5-2)16-14(20)15-8-9-17-3/h6-7,10H,4-5,8-9H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea?
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea has a molecular weight of 298.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 8660360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).