1,3-bis[(4-methoxyphenyl)methyl]thiourea

C17H20N2O2S — CID 834166

IUPAC1,3-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyAEVPFOZAPNAKHW-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.87
Rot. Bonds6

About 1,3-bis[(4-methoxyphenyl)methyl]thiourea

1,3-bis[(4-methoxyphenyl)methyl]thiourea (PubChem CID 834166) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1,3-bis[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(4-methoxyphenyl)methyl]thiourea
PubChem CID834166
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1,3-bis[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(OC)cc2)cc1
InChIInChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22)
InChIKeyAEVPFOZAPNAKHW-UHFFFAOYSA-N
XLogP2.87
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.87
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 1,3-bis[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1,3-bis[(4-methoxyphenyl)methyl]thiourea (CID 834166) is 1,3-bis[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1,3-bis[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1,3-bis[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCc2ccc(OC)cc2)cc1.
What is the InChIKey of 1,3-bis[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is AEVPFOZAPNAKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-20-15-7-3-13(4-8-15)11-18-17(22)19-12-14-5-9-16(21-2)10-6-14/h3-10H,11-12H2,1-2H3,(H2,18,19,22).
What are the key properties of 1,3-bis[(4-methoxyphenyl)methyl]thiourea?
1,3-bis[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 316.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 834166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).