3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea

C13H14F5N3S — CID 6905839

IUPAC3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5N3S/c1-3-4-5-19-13(22)21(2)20-6-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3,(H,19,22)/b20-6+
InChIKeyHCTYMYLIYVGJHL-CGOBSMCZSA-N
MW339.33 g/mol
LogP3.32
Rot. Bonds5

About 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea

3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea (PubChem CID 6905839) has the molecular formula C13H14F5N3S and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
PubChem CID6905839
Molecular FormulaC13H14F5N3S
Molecular Weight339.33 g/mol
Exact Mass339.08
IUPAC Name3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea
SMILESCCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H14F5N3S/c1-3-4-5-19-13(22)21(2)20-6-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3,(H,19,22)/b20-6+
InChIKeyHCTYMYLIYVGJHL-CGOBSMCZSA-N
XLogP3.32
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-butyl-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1-methylthiourea
CID 2438111
3-butyl-1-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1-methylthiourea
CID 135922153
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
CID 3971286
3-butyl-1-methyl-1-[(E)-(2-piperidin-1-yl-4-thiophen-2-yl-1,3-thiazol-5-yl)methylideneamino]thiourea
CID 6902795
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
1,1,3-trihexylthiourea
CID 19875506
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea?
The IUPAC name of 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea (CID 6905839) is 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea is CCCCNC(=S)N(C)/N=C/c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea?
The InChIKey is HCTYMYLIYVGJHL-CGOBSMCZSA-N. The full InChI is InChI=1S/C13H14F5N3S/c1-3-4-5-19-13(22)21(2)20-6-7-8(14)10(16)12(18)11(17)9(7)15/h6H,3-5H2,1-2H3,(H,19,22)/b20-6+.
What are the key properties of 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea?
3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea has a molecular weight of 339.33 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-[(E)-(2,3,4,5,6-pentafluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6905839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).