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

C21H28N2O4S — CID 2731049

IUPAC1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H28N2O4S/c1-24-17-7-5-15(13-19(17)26-3)9-11-22-21(28)23-12-10-16-6-8-18(25-2)20(14-16)27-4/h5-8,13-14H,9-12H2,1-4H3,(H2,22,23,28)
InChIKeyMBJXWDYDOGMUJI-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.97
Rot. Bonds10

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

1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea (PubChem CID 2731049) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea
PubChem CID2731049
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NCCc2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C21H28N2O4S/c1-24-17-7-5-15(13-19(17)26-3)9-11-22-21(28)23-12-10-16-6-8-18(25-2)20(14-16)27-4/h5-8,13-14H,9-12H2,1-4H3,(H2,22,23,28)
InChIKeyMBJXWDYDOGMUJI-UHFFFAOYSA-N
XLogP2.97
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea (CID 2731049) is 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NCCc2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is MBJXWDYDOGMUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-24-17-7-5-15(13-19(17)26-3)9-11-22-21(28)23-12-10-16-6-8-18(25-2)20(14-16)27-4/h5-8,13-14H,9-12H2,1-4H3,(H2,22,23,28).
What are the key properties of 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea?
1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 404.53 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-(3,4-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2731049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).