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

C14H21N3OS — CID 118728252

IUPAC[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C14H21N3OS/c1-3-10-18-13-8-6-12(7-9-13)5-4-11(2)16-17-14(15)19/h6-9H,3-5,10H2,1-2H3,(H3,15,17,19)/b16-11+
InChIKeyPLPROBAPTWEZRZ-LFIBNONCSA-N
MW279.41 g/mol
LogP2.62
Rot. Bonds7

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

[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea (PubChem CID 118728252) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea
PubChem CID118728252
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C14H21N3OS/c1-3-10-18-13-8-6-12(7-9-13)5-4-11(2)16-17-14(15)19/h6-9H,3-5,10H2,1-2H3,(H3,15,17,19)/b16-11+
InChIKeyPLPROBAPTWEZRZ-LFIBNONCSA-N
XLogP2.62
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.62
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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Sri-224
CID 9561005
5,6-Bis-(4-methoxyphenyl)-1,2,4-triazin-3-thione
CID 4260036
Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 44315200
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
2-(6-fluoro-3,4-dihydro-2H-chromen-4-yliden)hydrazine-1-carbothioamide
CID 9580663
5-(4-Methoxybenzyl)-1,3,4-thiadiazole-2-thiol
CID 684731
[(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)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea (CID 118728252) is [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea is CCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea?
The InChIKey is PLPROBAPTWEZRZ-LFIBNONCSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-3-10-18-13-8-6-12(7-9-13)5-4-11(2)16-17-14(15)19/h6-9H,3-5,10H2,1-2H3,(H3,15,17,19)/b16-11+.
What are the key properties of [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea?
[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 118728252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).