1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea

C17H19N3OS — CID 7933855

IUPAC1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1cccc(/C(C)=N\NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3OS/c1-13(15-9-6-10-16(11-15)21-2)19-20-17(22)18-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H2,18,20,22)/b19-13-
InChIKeyITRQTDUEBNCCAM-UYRXBGFRSA-N
MW313.43 g/mol
LogP3.08
Rot. Bonds5

About 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea

1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea (PubChem CID 7933855) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
PubChem CID7933855
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
SMILESCOc1cccc(/C(C)=N\NC(=S)NCc2ccccc2)c1
InChIInChI=1S/C17H19N3OS/c1-13(15-9-6-10-16(11-15)21-2)19-20-17(22)18-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H2,18,20,22)/b19-13-
InChIKeyITRQTDUEBNCCAM-UYRXBGFRSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
N-[3-[(Z)-N-[(4-methoxyphenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]phenyl]acetamide
CID 9176380
1-[(4-methoxyphenyl)methyl]-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 9176321
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
3-methoxy-N-(1-phenylethylideneamino)benzamide
CID 955694
[1-(3-methoxyphenyl)ethylideneamino]urea
CID 3676916
1-(3-methoxyphenyl)-3-[(E)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 22829855
1-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
2-(4-benzylpiperazin-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 4162502
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea (CID 7933855) is 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea is COc1cccc(/C(C)=N\NC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea?
The InChIKey is ITRQTDUEBNCCAM-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13(15-9-6-10-16(11-15)21-2)19-20-17(22)18-12-14-7-4-3-5-8-14/h3-11H,12H2,1-2H3,(H2,18,20,22)/b19-13-.
What are the key properties of 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea?
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 7933855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).