3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea

C13H18FN3S — CID 6902547

IUPAC3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17(2)16-10-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)/b16-10+
InChIKeyVYZRKIMURQCSOO-MHWRWJLKSA-N
MW267.37 g/mol
LogP2.77
Rot. Bonds5

About 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea

3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea (PubChem CID 6902547) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea
PubChem CID6902547
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C/c1ccc(F)cc1
InChIInChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17(2)16-10-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)/b16-10+
InChIKeyVYZRKIMURQCSOO-MHWRWJLKSA-N
XLogP2.77
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea (CID 6902547) is 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea is CCCCNC(=S)N(C)/N=C/c1ccc(F)cc1.
What is the InChIKey of 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea?
The InChIKey is VYZRKIMURQCSOO-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-3-4-9-15-13(18)17(2)16-10-11-5-7-12(14)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,15,18)/b16-10+.
What are the key properties of 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea?
3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea has a molecular weight of 267.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[(E)-(4-fluorophenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 6902547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).