2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide

C14H15FN2OS — CID 115367938

IUPAC2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2ccc(C(N)=S)c(F)c2)o1
InChIInChI=1S/C14H15FN2OS/c1-9-3-5-11(18-9)8-17(2)10-4-6-12(14(16)19)13(15)7-10/h3-7H,8H2,1-2H3,(H2,16,19)
InChIKeyXDJBTHRBOYQDBK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.00
Rot. Bonds4

About 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide

2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide (PubChem CID 115367938) has the molecular formula C14H15FN2OS and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide
PubChem CID115367938
Molecular FormulaC14H15FN2OS
Molecular Weight278.35 g/mol
Exact Mass278.09
IUPAC Name2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2ccc(C(N)=S)c(F)c2)o1
InChIInChI=1S/C14H15FN2OS/c1-9-3-5-11(18-9)8-17(2)10-4-6-12(14(16)19)13(15)7-10/h3-7H,8H2,1-2H3,(H2,16,19)
InChIKeyXDJBTHRBOYQDBK-UHFFFAOYSA-N
XLogP3.00
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.00
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 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide (CID 115367938) is 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide is Cc1ccc(CN(C)c2ccc(C(N)=S)c(F)c2)o1.
What is the InChIKey of 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide?
The InChIKey is XDJBTHRBOYQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2OS/c1-9-3-5-11(18-9)8-17(2)10-4-6-12(14(16)19)13(15)7-10/h3-7H,8H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide?
2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide has a molecular weight of 278.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzenecarbothioamide is sourced from PubChem (CID 115367938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).