1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea

C16H17N3OS — CID 3394811

IUPAC1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-20-15-9-5-8-14(10-15)12-18-19-16(21)17-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,17,19,21)
InChIKeyMDATVGHMESILCK-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.69
Rot. Bonds5

About 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 3394811) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
PubChem CID3394811
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(C=NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C16H17N3OS/c1-20-15-9-5-8-14(10-15)12-18-19-16(21)17-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,17,19,21)
InChIKeyMDATVGHMESILCK-UHFFFAOYSA-N
XLogP2.69
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.69
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-[(3-phenoxyphenyl)methylideneamino]thiourea
CID 2402408
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
[(E)-(3-methoxyphenyl)methylideneamino]carbamic acid
CID 87622449
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
N-[(E)-(3-methoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 5334959
1-benzyl-3-[(3-bromo-4-fluorophenyl)methylideneamino]thiourea
CID 1209467
1-methyl-3-[(E)-(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7728948

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea (CID 3394811) is 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea is COc1cccc(C=NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is MDATVGHMESILCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-20-15-9-5-8-14(10-15)12-18-19-16(21)17-11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H2,17,19,21).
What are the key properties of 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3394811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).