N-(N-amino-4-fluoroanilino)methanethioamide

C7H8FN3S — CID 174652972

IUPACN-(N-amino-4-fluoroanilino)methanethioamide
SMILESNN(NC=S)c1ccc(F)cc1
InChIInChI=1S/C7H8FN3S/c8-6-1-3-7(4-2-6)11(9)10-5-12/h1-5H,9H2,(H,10,12)
InChIKeyBSRSROMKNVPWDE-UHFFFAOYSA-N
MW185.23 g/mol
LogP0.97
Rot. Bonds3

About N-(N-amino-4-fluoroanilino)methanethioamide

N-(N-amino-4-fluoroanilino)methanethioamide (PubChem CID 174652972) has the molecular formula C7H8FN3S and a molecular weight of 185.23 g/mol. Its IUPAC name is N-(N-amino-4-fluoroanilino)methanethioamide.

Molecular Properties

Compound NameN-(N-amino-4-fluoroanilino)methanethioamide
PubChem CID174652972
Molecular FormulaC7H8FN3S
Molecular Weight185.23 g/mol
Exact Mass185.04
IUPAC NameN-(N-amino-4-fluoroanilino)methanethioamide
SMILESNN(NC=S)c1ccc(F)cc1
InChIInChI=1S/C7H8FN3S/c8-6-1-3-7(4-2-6)11(9)10-5-12/h1-5H,9H2,(H,10,12)
InChIKeyBSRSROMKNVPWDE-UHFFFAOYSA-N
XLogP0.97
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 N-(N-amino-4-fluoroanilino)methanethioamide?
The IUPAC name of N-(N-amino-4-fluoroanilino)methanethioamide (CID 174652972) is N-(N-amino-4-fluoroanilino)methanethioamide.
What is the SMILES notation for N-(N-amino-4-fluoroanilino)methanethioamide?
The canonical SMILES for N-(N-amino-4-fluoroanilino)methanethioamide is NN(NC=S)c1ccc(F)cc1.
What is the InChIKey of N-(N-amino-4-fluoroanilino)methanethioamide?
The InChIKey is BSRSROMKNVPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN3S/c8-6-1-3-7(4-2-6)11(9)10-5-12/h1-5H,9H2,(H,10,12).
What are the key properties of N-(N-amino-4-fluoroanilino)methanethioamide?
N-(N-amino-4-fluoroanilino)methanethioamide has a molecular weight of 185.23 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(N-amino-4-fluoroanilino)methanethioamide is sourced from PubChem (CID 174652972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).