1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea

C12H15F2N3S — CID 131990815

IUPAC1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3S/c1-12(2,3)16-11(18)17-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H2,16,17,18)/b15-7+
InChIKeyBNJRKGPOZQMPQL-VIZOYTHASA-N
MW271.34 g/mol
LogP2.56
Rot. Bonds2

About 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea (PubChem CID 131990815) has the molecular formula C12H15F2N3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
PubChem CID131990815
Molecular FormulaC12H15F2N3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1ccc(F)c(F)c1
InChIInChI=1S/C12H15F2N3S/c1-12(2,3)16-11(18)17-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H2,16,17,18)/b15-7+
InChIKeyBNJRKGPOZQMPQL-VIZOYTHASA-N
XLogP2.56
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.56
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-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(3,4-dimethylphenyl)thiourea
CID 6902118
N'-[(Z)-(3,4-difluorophenyl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9180073
[(E)-(4-fluoro-3-methylphenyl)methylideneamino]urea
CID 63318884
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-4-fluorobenzamide
CID 9016709
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
N-[(Z)-(3,4-difluorophenyl)methylideneamino]cyclohexanecarboxamide
CID 9465740
(E)-1-N'-[(E)-(3-chloro-4-fluorophenyl)methylideneamino]prop-1-ene-1,1-diamine
CID 145167085
1-tert-butyl-3-[2-(tert-butylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 2725287
2-(4-tert-butylphenoxy)-N-[(E)-(3,4-difluorophenyl)methylideneamino]acetamide
CID 6901833
1-[(4-fluorophenyl)methylideneamino]-3-methylthiourea
CID 3426780
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2-(3,5-dimethylphenoxy)acetamide
CID 9315634

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea (CID 131990815) is 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1ccc(F)c(F)c1.
What is the InChIKey of 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
The InChIKey is BNJRKGPOZQMPQL-VIZOYTHASA-N. The full InChI is InChI=1S/C12H15F2N3S/c1-12(2,3)16-11(18)17-15-7-8-4-5-9(13)10(14)6-8/h4-7H,1-3H3,(H2,16,17,18)/b15-7+.
What are the key properties of 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea has a molecular weight of 271.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 131990815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).