1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea

C11H14FN3S — CID 8972850

IUPAC1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
SMILESCC/C(=N/NC(=S)NC)c1ccc(F)cc1
InChIInChI=1S/C11H14FN3S/c1-3-10(14-15-11(16)13-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3,(H2,13,15,16)/b14-10-
InChIKeyWPQXUPJBACJSFW-UVTDQMKNSA-N
MW239.32 g/mol
LogP2.03
Rot. Bonds3

About 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea

1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea (PubChem CID 8972850) has the molecular formula C11H14FN3S and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
PubChem CID8972850
Molecular FormulaC11H14FN3S
Molecular Weight239.32 g/mol
Exact Mass239.09
IUPAC Name1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
SMILESCC/C(=N/NC(=S)NC)c1ccc(F)cc1
InChIInChI=1S/C11H14FN3S/c1-3-10(14-15-11(16)13-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3,(H2,13,15,16)/b14-10-
InChIKeyWPQXUPJBACJSFW-UVTDQMKNSA-N
XLogP2.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.03
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

N'-[(Z)-1-(4-fluorophenyl)propylideneamino]oxamide
CID 7612689
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7612887
1-(4-fluorophenyl)-N-methylpropan-1-imine
CID 142869606
N-[(E)-1-(4-fluorophenyl)propylideneamino]-2-pyrrol-1-ylbenzamide
CID 16555755
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
CID 7933061
2-(4-fluorophenyl)-N-[(Z)-1-phenylpropylideneamino]acetamide
CID 7428677
1-(2,6-dimethylphenyl)-3-[1-(4-hydroxyphenyl)propylideneamino]thiourea
CID 3661334
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
N-[(Z)-1-(4-fluorophenyl)propylideneamino]quinoline-2-carboxamide
CID 29223067
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514
N-(4-fluorophenyl)-N'-[(E)-1-phenylpropylideneamino]butanediamide
CID 7534633

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea (CID 8972850) is 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea is CC/C(=N/NC(=S)NC)c1ccc(F)cc1.
What is the InChIKey of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea?
The InChIKey is WPQXUPJBACJSFW-UVTDQMKNSA-N. The full InChI is InChI=1S/C11H14FN3S/c1-3-10(14-15-11(16)13-2)8-4-6-9(12)7-5-8/h4-7H,3H2,1-2H3,(H2,13,15,16)/b14-10-.
What are the key properties of 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea?
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea has a molecular weight of 239.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea is sourced from PubChem (CID 8972850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).