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

C15H23N3OS — CID 118729935

IUPAC[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
SMILESCCCCCOc1ccc(C/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C15H23N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)11-12(2)17-18-15(16)20/h6-9H,3-5,10-11H2,1-2H3,(H3,16,18,20)/b17-12+
InChIKeyXZGDIOLLQLFREH-SFQUDFHCSA-N
MW293.44 g/mol
LogP3.01
Rot. Bonds8

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

[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea (PubChem CID 118729935) has the molecular formula C15H23N3OS and a molecular weight of 293.44 g/mol. Its IUPAC name is [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
PubChem CID118729935
Molecular FormulaC15H23N3OS
Molecular Weight293.44 g/mol
Exact Mass293.16
IUPAC Name[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea
SMILESCCCCCOc1ccc(C/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C15H23N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)11-12(2)17-18-15(16)20/h6-9H,3-5,10-11H2,1-2H3,(H3,16,18,20)/b17-12+
InChIKeyXZGDIOLLQLFREH-SFQUDFHCSA-N
XLogP3.01
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[(Z)-1-(4-nonoxyphenyl)ethylideneamino]thiourea
CID 6242832
[1-(4-propoxyphenyl)ethylideneamino]thiourea
CID 4529421
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
1-(2-methylprop-2-enyl)-4-pentoxybenzene
CID 146002705
2-[4-(2-butoxyethoxy)phenyl]ethanethioamide
CID 43291475
2-(4-pentoxyphenyl)acetate
CID 7009494
1,4-dipentoxybenzene
CID 18314717
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
ethyl 2-(4-hexoxyphenyl)acetate
CID 19797927
N'-[(Z)-1-(4-pentoxyphenyl)ethylideneamino]oxamide
CID 9120798
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea (CID 118729935) is [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea is CCCCCOc1ccc(C/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea?
The InChIKey is XZGDIOLLQLFREH-SFQUDFHCSA-N. The full InChI is InChI=1S/C15H23N3OS/c1-3-4-5-10-19-14-8-6-13(7-9-14)11-12(2)17-18-15(16)20/h6-9H,3-5,10-11H2,1-2H3,(H3,16,18,20)/b17-12+.
What are the key properties of [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea?
[(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea has a molecular weight of 293.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-pentoxyphenyl)propan-2-ylideneamino]thiourea is sourced from PubChem (CID 118729935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).