1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea

C13H18FN3S — CID 8871125

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
SMILESCCC/C(C)=N\NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-10(2)16-17-13(18)15-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18)/b16-10-
InChIKeyJPUOTNSQEFYAEJ-YBEGLDIGSA-N
MW267.37 g/mol
LogP2.97
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea (PubChem CID 8871125) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
PubChem CID8871125
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
SMILESCCC/C(C)=N\NC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-10(2)16-17-13(18)15-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18)/b16-10-
InChIKeyJPUOTNSQEFYAEJ-YBEGLDIGSA-N
XLogP2.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8871389
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776894
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
4-fluoro-N-[(Z)-pentan-2-ylideneamino]benzamide
CID 6026016
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(1,3-dihydroinden-2-ylideneamino)-3-[(4-fluorophenyl)methyl]thiourea
CID 8870866
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea (CID 8871125) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea is CCC/C(C)=N\NC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea?
The InChIKey is JPUOTNSQEFYAEJ-YBEGLDIGSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-3-4-10(2)16-17-13(18)15-9-11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H2,15,17,18)/b16-10-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea has a molecular weight of 267.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea is sourced from PubChem (CID 8871125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).