2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide

C12H10FIN4S — CID 107547728

IUPAC2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)cc2I)n1
InChIInChI=1S/C12H10FIN4S/c1-6-4-10(11(15)19)18-12(16-6)17-9-3-2-7(13)5-8(9)14/h2-5H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyGEPPBVCZAYJVEJ-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.91
Rot. Bonds3

About 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide

2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide (PubChem CID 107547728) has the molecular formula C12H10FIN4S and a molecular weight of 388.21 g/mol. Its IUPAC name is 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
PubChem CID107547728
Molecular FormulaC12H10FIN4S
Molecular Weight388.21 g/mol
Exact Mass387.97
IUPAC Name2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide
SMILESCc1cc(C(N)=S)nc(Nc2ccc(F)cc2I)n1
InChIInChI=1S/C12H10FIN4S/c1-6-4-10(11(15)19)18-12(16-6)17-9-3-2-7(13)5-8(9)14/h2-5H,1H3,(H2,15,19)(H,16,17,18)
InChIKeyGEPPBVCZAYJVEJ-UHFFFAOYSA-N
XLogP2.91
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carbothioamide
CID 107546277
2-(2-fluoro-5-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546517
2-(2,6-dichloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547910
2-(4-bromo-2-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546249
2-(2-chloro-4-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546515
2-(2,6-difluoro-3-methylanilino)-6-methylpyrimidine-4-carbothioamide
CID 107547881
2-(2-ethoxyanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546227
2-(3-chloro-4-fluoroanilino)-6-methylpyrimidine-4-carbothioamide
CID 107546512
6-methyl-2-(methylamino)pyrimidine-4-carbothioamide
CID 107546167
6-methyl-2-(2,4,6-trimethylanilino)pyrimidine-4-carbothioamide
CID 107546191
6-methyl-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carbothioamide
CID 107546239
3-chloro-4-(4-fluoro-2-iodoanilino)benzenecarbothioamide
CID 79766712

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide?
The IUPAC name of 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide (CID 107547728) is 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide?
The canonical SMILES for 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide is Cc1cc(C(N)=S)nc(Nc2ccc(F)cc2I)n1.
What is the InChIKey of 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide?
The InChIKey is GEPPBVCZAYJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FIN4S/c1-6-4-10(11(15)19)18-12(16-6)17-9-3-2-7(13)5-8(9)14/h2-5H,1H3,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide?
2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide has a molecular weight of 388.21 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-iodoanilino)-6-methylpyrimidine-4-carbothioamide is sourced from PubChem (CID 107547728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).