[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea

C18H21N3OS — CID 118728259

IUPAC[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea
SMILESC/C(CCc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C18H21N3OS/c1-14(20-21-18(19)23)7-8-15-9-11-17(12-10-15)22-13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3,(H3,19,21,23)/b20-14+
InChIKeyQZRKSIULMLZMQI-XSFVSMFZSA-N
MW327.45 g/mol
LogP3.41
Rot. Bonds7

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

[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea (PubChem CID 118728259) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea
PubChem CID118728259
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea
SMILESC/C(CCc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C18H21N3OS/c1-14(20-21-18(19)23)7-8-15-9-11-17(12-10-15)22-13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3,(H3,19,21,23)/b20-14+
InChIKeyQZRKSIULMLZMQI-XSFVSMFZSA-N
XLogP3.41
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.41
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

CID 9562988
CID 9562988
CID 9561005
CID 9561005
CID 4260036
CID 4260036
CID 5331382
CID 5331382
CID 5332225
CID 5332225
CID 44315200
CID 44315200
CID 5464915
CID 5464915
CID 9580663
CID 9580663
CID 56931428
CID 56931428
CID 9622473
CID 9622473
CID 11266125
CID 11266125
CID 1133112
CID 1133112

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea (CID 118728259) is [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea is C/C(CCc1ccc(OCc2ccccc2)cc1)=N\NC(N)=S.
What is the InChIKey of [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea?
The InChIKey is QZRKSIULMLZMQI-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(20-21-18(19)23)7-8-15-9-11-17(12-10-15)22-13-16-5-3-2-4-6-16/h2-6,9-12H,7-8,13H2,1H3,(H3,19,21,23)/b20-14+.
What are the key properties of [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea?
[(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-phenylmethoxyphenyl)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 118728259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).