1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea

C17H19N3OS — CID 4593913

IUPAC1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-21-16-10-8-15(9-11-16)13-19-20-17(22)18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,18,20,22)
InChIKeyQSONJDSKMMTNHE-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.08
Rot. Bonds6

About 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea

1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 4593913) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
PubChem CID4593913
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1
InChIInChI=1S/C17H19N3OS/c1-2-21-16-10-8-15(9-11-16)13-19-20-17(22)18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,18,20,22)
InChIKeyQSONJDSKMMTNHE-UHFFFAOYSA-N
XLogP3.08
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-[(4-butoxyphenyl)methyl]-3-[(Z)-(4-heptoxyphenyl)methylideneamino]thiourea
CID 6307484
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(4-ethoxyphenyl)methyl]-3-(2-methylpropylideneamino)thiourea
CID 3676842
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-benzyl-3-[(3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 1348293

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea (CID 4593913) is 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccc(C=NNC(=S)NCc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is QSONJDSKMMTNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-2-21-16-10-8-15(9-11-16)13-19-20-17(22)18-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3,(H2,18,20,22).
What are the key properties of 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea?
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4593913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).