2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide

C19H20F3NS — CID 14772560

IUPAC2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
SMILESCCc1cccc(CC)c1C(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NS/c1-3-14-6-5-7-15(4-2)17(14)18(24)23-12-13-8-10-16(11-9-13)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyOVUAEAXLCSYUJY-UHFFFAOYSA-N
MW351.44 g/mol
LogP5.30
Rot. Bonds5

About 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide

2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide (PubChem CID 14772560) has the molecular formula C19H20F3NS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
PubChem CID14772560
Molecular FormulaC19H20F3NS
Molecular Weight351.44 g/mol
Exact Mass351.13
IUPAC Name2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
SMILESCCc1cccc(CC)c1C(=S)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H20F3NS/c1-3-14-6-5-7-15(4-2)17(14)18(24)23-12-13-8-10-16(11-9-13)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H,23,24)
InChIKeyOVUAEAXLCSYUJY-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethylphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3667887
2-(2-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 25402863
3-amino-2-methyl-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880982
2,4-dibromo-6-hydroxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide
CID 135964648
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
3-amino-3-sulfanylidene-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 62880466
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-amino-2-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 79814612
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 102432449
1-[(2-ethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134006403

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The IUPAC name of 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide (CID 14772560) is 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The canonical SMILES for 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide is CCc1cccc(CC)c1C(=S)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
The InChIKey is OVUAEAXLCSYUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NS/c1-3-14-6-5-7-15(4-2)17(14)18(24)23-12-13-8-10-16(11-9-13)19(20,21)22/h5-11H,3-4,12H2,1-2H3,(H,23,24).
What are the key properties of 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide?
2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide has a molecular weight of 351.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzenecarbothioamide is sourced from PubChem (CID 14772560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).