[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea

C17H19N3OS — CID 118729936

IUPAC[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea
SMILESC/C(Cc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C17H19N3OS/c1-13(19-20-17(18)22)11-14-7-9-16(10-8-14)21-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,20,22)/b19-13+
InChIKeyNWVJBUGMUYRZEE-CPNJWEJPSA-N
MW313.43 g/mol
LogP3.02
Rot. Bonds6

About [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea

[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea (PubChem CID 118729936) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea
PubChem CID118729936
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea
SMILESC/C(Cc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C17H19N3OS/c1-13(19-20-17(18)22)11-14-7-9-16(10-8-14)21-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,20,22)/b19-13+
InChIKeyNWVJBUGMUYRZEE-CPNJWEJPSA-N
XLogP3.02
TPSA59.64 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 ≤ 53.02
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

Sri-224
CID 9561005
4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
5,6-Bis-(4-methoxyphenyl)-1,2,4-triazin-3-thione
CID 4260036
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
2-(Benzyloxy)benzaldehyde thiosemicarbazone
CID 5332225
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 44315200
1-methyl-3-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5464915
[4-[(3E)-3-(carbamothioylhydrazono)butyl]phenyl] benzoate
CID 9574746
2-(6-fluoro-3,4-dihydro-2H-chromen-4-yliden)hydrazine-1-carbothioamide
CID 9580663
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
[(E)-(4-phenoxyphenyl)methyleneamino]thiourea
CID 9622473
(1E)-1-(3-phenoxyphenyl)ethan-1-one thiosemicarbazone
CID 11266125

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea (CID 118729936) is [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea is C/C(Cc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S.
What is the InChIKey of [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea?
The InChIKey is NWVJBUGMUYRZEE-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-13(19-20-17(18)22)11-14-7-9-16(10-8-14)21-12-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H3,18,20,22)/b19-13+.
What are the key properties of [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea?
[(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-phenylmethoxyphenyl)propan-2-ylideneamino]thiourea is sourced from PubChem (CID 118729936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).