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

C12H17N3OS — CID 60639634

IUPAC[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-9(14-15-12(13)17)3-4-10-5-7-11(16-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,17)/b14-9+
InChIKeyPUQJCHRWUJRHMP-NTEUORMPSA-N
MW251.36 g/mol
LogP1.84
Rot. Bonds5

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

[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea (PubChem CID 60639634) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea
PubChem CID60639634
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C12H17N3OS/c1-9(14-15-12(13)17)3-4-10-5-7-11(16-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,17)/b14-9+
InChIKeyPUQJCHRWUJRHMP-NTEUORMPSA-N
XLogP1.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea (CID 60639634) is [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea is COc1ccc(CC/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea?
The InChIKey is PUQJCHRWUJRHMP-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-9(14-15-12(13)17)3-4-10-5-7-11(16-2)8-6-10/h5-8H,3-4H2,1-2H3,(H3,13,15,17)/b14-9+.
What are the key properties of [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea?
[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea has a molecular weight of 251.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 60639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).