1,3-bis(2,4-dimethoxyphenyl)thiourea

C17H20N2O4S — CID 800417

IUPAC1,3-bis(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-20-11-5-7-13(15(9-11)22-3)18-17(24)19-14-8-6-12(21-2)10-16(14)23-4/h5-10H,1-4H3,(H2,18,19,24)
InChIKeyYIFHJZLLCBQDCC-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.53
Rot. Bonds6

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

1,3-bis(2,4-dimethoxyphenyl)thiourea (PubChem CID 800417) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is 1,3-bis(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(2,4-dimethoxyphenyl)thiourea
PubChem CID800417
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name1,3-bis(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C17H20N2O4S/c1-20-11-5-7-13(15(9-11)22-3)18-17(24)19-14-8-6-12(21-2)10-16(14)23-4/h5-10H,1-4H3,(H2,18,19,24)
InChIKeyYIFHJZLLCBQDCC-UHFFFAOYSA-N
XLogP3.53
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.53
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(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1,3-bis(2,4-dimethoxyphenyl)thiourea (CID 800417) is 1,3-bis(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1,3-bis(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1,3-bis(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 1,3-bis(2,4-dimethoxyphenyl)thiourea?
The InChIKey is YIFHJZLLCBQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S/c1-20-11-5-7-13(15(9-11)22-3)18-17(24)19-14-8-6-12(21-2)10-16(14)23-4/h5-10H,1-4H3,(H2,18,19,24).
What are the key properties of 1,3-bis(2,4-dimethoxyphenyl)thiourea?
1,3-bis(2,4-dimethoxyphenyl)thiourea has a molecular weight of 348.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 800417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).