1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea

C13H20N2O3S — CID 2725123

IUPAC1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H20N2O3S/c1-16-8-4-7-14-13(19)15-10-5-6-11(17-2)12(9-10)18-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,19)
InChIKeyKYEDVZFFZGQQEK-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.03
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea (PubChem CID 2725123) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
PubChem CID2725123
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H20N2O3S/c1-16-8-4-7-14-13(19)15-10-5-6-11(17-2)12(9-10)18-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,19)
InChIKeyKYEDVZFFZGQQEK-UHFFFAOYSA-N
XLogP2.03
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.03
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-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)benzene-1,4-dicarboxamide
CID 109045361
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
4-N-(3,4-dimethoxyphenyl)-1-N-(3-methoxypropyl)cyclohexane-1,4-dicarboxamide
CID 109146700
1-(3,4-dimethoxyphenyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757098
1-(3,4-diethoxyphenyl)-3-(2-methoxyethyl)thiourea
CID 8660360
1-(3,4-difluorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 100703541
1-(3,4-dimethoxyphenyl)-3-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100736521
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea (CID 2725123) is 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is KYEDVZFFZGQQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-16-8-4-7-14-13(19)15-10-5-6-11(17-2)12(9-10)18-3/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,19).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 284.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2725123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).