1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

C18H21N3O2S — CID 5418092

IUPAC1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(15-6-10-17(23-3)11-7-15)20-21-18(24)19-12-14-4-8-16(22-2)9-5-14/h4-11H,12H2,1-3H3,(H2,19,21,24)/b20-13+
InChIKeyXYZCCHDQSRNKTP-DEDYPNTBSA-N
MW343.45 g/mol
LogP3.09
Rot. Bonds6

About 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea

1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 5418092) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID5418092
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(15-6-10-17(23-3)11-7-15)20-21-18(24)19-12-14-4-8-16(22-2)9-5-14/h4-11H,12H2,1-3H3,(H2,19,21,24)/b20-13+
InChIKeyXYZCCHDQSRNKTP-DEDYPNTBSA-N
XLogP3.09
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea (CID 5418092) is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N/N=C(\C)c2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is XYZCCHDQSRNKTP-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(15-6-10-17(23-3)11-7-15)20-21-18(24)19-12-14-4-8-16(22-2)9-5-14/h4-11H,12H2,1-3H3,(H2,19,21,24)/b20-13+.
What are the key properties of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 5418092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).