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

C14H14FN3S — CID 63306579

IUPAC3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccnc1CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H14FN3S/c1-9-3-2-6-17-13(9)8-18-12-5-4-10(14(16)19)7-11(12)15/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyFBQJCJDISNXMQX-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.78
Rot. Bonds4

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

3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 63306579) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID63306579
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
SMILESCc1cccnc1CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H14FN3S/c1-9-3-2-6-17-13(9)8-18-12-5-4-10(14(16)19)7-11(12)15/h2-7,18H,8H2,1H3,(H2,16,19)
InChIKeyFBQJCJDISNXMQX-UHFFFAOYSA-N
XLogP2.78
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
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 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide (CID 63306579) is 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is Cc1cccnc1CNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is FBQJCJDISNXMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-3-2-6-17-13(9)8-18-12-5-4-10(14(16)19)7-11(12)15/h2-7,18H,8H2,1H3,(H2,16,19).
What are the key properties of 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide?
3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide has a molecular weight of 275.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63306579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).