1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea

C18H21N3O2S — CID 4066207

IUPAC1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(OC)c(C(C)=NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-13(16-11-15(22-2)9-10-17(16)23-3)20-21-18(24)19-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H2,19,21,24)
InChIKeyWPYBRVBDIBHSFF-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.09
Rot. Bonds6

About 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea

1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea (PubChem CID 4066207) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
PubChem CID4066207
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(OC)c(C(C)=NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-13(16-11-15(22-2)9-10-17(16)23-3)20-21-18(24)19-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H2,19,21,24)
InChIKeyWPYBRVBDIBHSFF-UHFFFAOYSA-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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Related Compounds

1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]furan-2-carboxamide
CID 9175469
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]ethylideneamino]thiourea
CID 9176269

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea (CID 4066207) is 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea is COc1ccc(OC)c(C(C)=NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea?
The InChIKey is WPYBRVBDIBHSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(16-11-15(22-2)9-10-17(16)23-3)20-21-18(24)19-12-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3,(H2,19,21,24).
What are the key properties of 1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea?
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]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-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 4066207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).