4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide

C16H18FN3S — CID 115377751

IUPAC4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2F)cc1N(C)C
InChIInChI=1S/C16H18FN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(16(18)21)8-13(14)17/h4-9,19H,1-3H3,(H2,18,21)
InChIKeyGBQLTILAGKYPOT-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide

4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide (PubChem CID 115377751) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
PubChem CID115377751
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)cc2F)cc1N(C)C
InChIInChI=1S/C16H18FN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(16(18)21)8-13(14)17/h4-9,19H,1-3H3,(H2,18,21)
InChIKeyGBQLTILAGKYPOT-UHFFFAOYSA-N
XLogP3.58
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.58
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 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide (CID 115377751) is 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)cc2F)cc1N(C)C.
What is the InChIKey of 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide?
The InChIKey is GBQLTILAGKYPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(16(18)21)8-13(14)17/h4-9,19H,1-3H3,(H2,18,21).
What are the key properties of 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide?
4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide has a molecular weight of 303.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 115377751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).