4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide

C13H11ClFN3S — CID 79727409

IUPAC4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C13H11ClFN3S/c1-18(13-11(15)6-9(14)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19)
InChIKeyHUADPVMYMOSSOW-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.28
Rot. Bonds3

About 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide

4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide (PubChem CID 79727409) has the molecular formula C13H11ClFN3S and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
PubChem CID79727409
Molecular FormulaC13H11ClFN3S
Molecular Weight295.77 g/mol
Exact Mass295.03
IUPAC Name4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C13H11ClFN3S/c1-18(13-11(15)6-9(14)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19)
InChIKeyHUADPVMYMOSSOW-UHFFFAOYSA-N
XLogP3.28
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide (CID 79727409) is 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)c1ncc(Cl)cc1F.
What is the InChIKey of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide?
The InChIKey is HUADPVMYMOSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3S/c1-18(13-11(15)6-9(14)7-17-13)10-4-2-8(3-5-10)12(16)19/h2-7H,1H3,(H2,16,19).
What are the key properties of 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide?
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide has a molecular weight of 295.77 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 79727409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).