1-(2,5-dimethoxyphenyl)-3-propylthiourea

C12H18N2O2S — CID 3490298

IUPAC1-(2,5-dimethoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C12H18N2O2S/c1-4-7-13-12(17)14-10-8-9(15-2)5-6-11(10)16-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,17)
InChIKeyCIHQGCMTNXGTCT-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.40
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-3-propylthiourea

1-(2,5-dimethoxyphenyl)-3-propylthiourea (PubChem CID 3490298) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-propylthiourea.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-propylthiourea
PubChem CID3490298
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-(2,5-dimethoxyphenyl)-3-propylthiourea
SMILESCCCNC(=S)Nc1cc(OC)ccc1OC
InChIInChI=1S/C12H18N2O2S/c1-4-7-13-12(17)14-10-8-9(15-2)5-6-11(10)16-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,17)
InChIKeyCIHQGCMTNXGTCT-UHFFFAOYSA-N
XLogP2.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-propylthiourea?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-propylthiourea (CID 3490298) is 1-(2,5-dimethoxyphenyl)-3-propylthiourea.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-propylthiourea?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-propylthiourea is CCCNC(=S)Nc1cc(OC)ccc1OC.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-propylthiourea?
The InChIKey is CIHQGCMTNXGTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-4-7-13-12(17)14-10-8-9(15-2)5-6-11(10)16-3/h5-6,8H,4,7H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-propylthiourea?
1-(2,5-dimethoxyphenyl)-3-propylthiourea has a molecular weight of 254.35 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-propylthiourea is sourced from PubChem (CID 3490298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).