2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

C16H17FN2S — CID 115368225

IUPAC2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C16H17FN2S/c1-10-6-11(2)8-13(7-10)19(3)12-4-5-14(16(18)20)15(17)9-12/h4-9H,1-3H3,(H2,18,20)
InChIKeyNZRWLMCNBADSMQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.84
Rot. Bonds3

About 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide

2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (PubChem CID 115368225) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
PubChem CID115368225
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide
SMILESCc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2)c1
InChIInChI=1S/C16H17FN2S/c1-10-6-11(2)8-13(7-10)19(3)12-4-5-14(16(18)20)15(17)9-12/h4-9H,1-3H3,(H2,18,20)
InChIKeyNZRWLMCNBADSMQ-UHFFFAOYSA-N
XLogP3.84
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(N,3,5-trimethylanilino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide (CID 115368225) is 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is Cc1cc(C)cc(N(C)c2ccc(C(N)=S)c(F)c2)c1.
What is the InChIKey of 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
The InChIKey is NZRWLMCNBADSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-10-6-11(2)8-13(7-10)19(3)12-4-5-14(16(18)20)15(17)9-12/h4-9H,1-3H3,(H2,18,20).
What are the key properties of 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide?
2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(N,3,5-trimethylanilino)benzenecarbothioamide is sourced from PubChem (CID 115368225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).