ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride

C10H15ClFN3S — CID 144542039

IUPACethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride
SMILESCC.CNC(NC(=S)Cl)c1cncc(F)c1
InChIInChI=1S/C8H9ClFN3S.C2H6/c1-11-7(13-8(9)14)5-2-6(10)4-12-3-5;1-2/h2-4,7,11H,1H3,(H,13,14);1-2H3
InChIKeyMRFZORXZVQHBTO-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.58
Rot. Bonds3

About ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride

ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride (PubChem CID 144542039) has the molecular formula C10H15ClFN3S and a molecular weight of 263.77 g/mol. Its IUPAC name is ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride.

Molecular Properties

Compound Nameethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride
PubChem CID144542039
Molecular FormulaC10H15ClFN3S
Molecular Weight263.77 g/mol
Exact Mass263.07
IUPAC Nameethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride
SMILESCC.CNC(NC(=S)Cl)c1cncc(F)c1
InChIInChI=1S/C8H9ClFN3S.C2H6/c1-11-7(13-8(9)14)5-2-6(10)4-12-3-5;1-2/h2-4,7,11H,1H3,(H,13,14);1-2H3
InChIKeyMRFZORXZVQHBTO-UHFFFAOYSA-N
XLogP2.58
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 115805337
1-(4-fluorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 54967877
1-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 54967967
1-(3,4-dichlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 81492170
1-(5-fluoro-3-pyridinyl)-1-(5-methoxy-3-pyridinyl)-N-methylmethanamine
CID 105175369
1-(1-adamantyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 62796571
2-(4-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylethanamine
CID 54967680
1-(5-fluoro-2-pyridinyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 79712254
1-(5-fluoro-3-pyridinyl)-2-methoxy-N,2-dimethylpropan-1-amine
CID 79197907
3-(1-chloropropyl)-5-fluoropyridine
CID 130480294
1-(5-fluoro-3-pyridinyl)-N-methyl-1-quinolin-3-ylmethanamine
CID 105097865
1-(3-bromo-5-chlorophenyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 107945193

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride?
The IUPAC name of ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride (CID 144542039) is ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride.
What is the SMILES notation for ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride?
The canonical SMILES for ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride is CC.CNC(NC(=S)Cl)c1cncc(F)c1.
What is the InChIKey of ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride?
The InChIKey is MRFZORXZVQHBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN3S.C2H6/c1-11-7(13-8(9)14)5-2-6(10)4-12-3-5;1-2/h2-4,7,11H,1H3,(H,13,14);1-2H3.
What are the key properties of ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride?
ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride has a molecular weight of 263.77 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(5-fluoro-3-pyridinyl)-(methylamino)methyl]carbamothioyl chloride is sourced from PubChem (CID 144542039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).