3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea

C13H17F2N3S — CID 6905235

IUPAC3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C/c1c(F)cccc1F
InChIInChI=1S/C13H17F2N3S/c1-3-4-8-16-13(19)18(2)17-9-10-11(14)6-5-7-12(10)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b17-9+
InChIKeyHRJOTRRWVWANLF-RQZCQDPDSA-N
MW285.36 g/mol
LogP2.91
Rot. Bonds5

About 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea

3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea (PubChem CID 6905235) has the molecular formula C13H17F2N3S and a molecular weight of 285.36 g/mol. Its IUPAC name is 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea
PubChem CID6905235
Molecular FormulaC13H17F2N3S
Molecular Weight285.36 g/mol
Exact Mass285.11
IUPAC Name3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea
SMILESCCCCNC(=S)N(C)/N=C/c1c(F)cccc1F
InChIInChI=1S/C13H17F2N3S/c1-3-4-8-16-13(19)18(2)17-9-10-11(14)6-5-7-12(10)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b17-9+
InChIKeyHRJOTRRWVWANLF-RQZCQDPDSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.91
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)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea (CID 6905235) is 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea is CCCCNC(=S)N(C)/N=C/c1c(F)cccc1F.
What is the InChIKey of 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea?
The InChIKey is HRJOTRRWVWANLF-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H17F2N3S/c1-3-4-8-16-13(19)18(2)17-9-10-11(14)6-5-7-12(10)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,19)/b17-9+.
What are the key properties of 3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea?
3-butyl-1-[(E)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea has a molecular weight of 285.36 g/mol, XLogP of 2.91, 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)-(2,6-difluorophenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 6905235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).