[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate

C22H22F6N2S4 — CID 176733101

IUPAC[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2S4/c1-3-29(13-15-5-9-17(10-6-15)21(23,24)25)19(31)33-34-20(32)30(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFOCGDCAZDKVVHD-UHFFFAOYSA-N
MW556.69 g/mol
LogP8.02
Rot. Bonds6

About [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate

[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate (PubChem CID 176733101) has the molecular formula C22H22F6N2S4 and a molecular weight of 556.69 g/mol. Its IUPAC name is [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate.

Molecular Properties

Compound Name[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
PubChem CID176733101
Molecular FormulaC22H22F6N2S4
Molecular Weight556.69 g/mol
Exact Mass556.06
IUPAC Name[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F6N2S4/c1-3-29(13-15-5-9-17(10-6-15)21(23,24)25)19(31)33-34-20(32)30(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h5-12H,3-4,13-14H2,1-2H3
InChIKeyFOCGDCAZDKVVHD-UHFFFAOYSA-N
XLogP8.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.69
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
CID 164611300
[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
CID 168679323
[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
CID 176733094
N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]but-2-ynamide
CID 146083494
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropanoic acid
CID 62822180
N-ethyl-N-(2,2,2-trifluoroethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 78858653
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62114873
2,2-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanehydrazide
CID 178067829
2-bromo-N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 80679836
1-[4-(trifluoromethyl)phenyl]-N,N-bis(trimethylsilyl)methanamine
CID 100995079
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
N,N,N',N'-tetrakis[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 139171038

Frequently Asked Questions

What is the IUPAC name of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The IUPAC name of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate (CID 176733101) is [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate.
What is the SMILES notation for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The canonical SMILES for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate is CCN(Cc1ccc(C(F)(F)F)cc1)C(=S)SSC(=S)N(CC)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
The InChIKey is FOCGDCAZDKVVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2S4/c1-3-29(13-15-5-9-17(10-6-15)21(23,24)25)19(31)33-34-20(32)30(4-2)14-16-7-11-18(12-8-16)22(26,27)28/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate?
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate has a molecular weight of 556.69 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate is sourced from PubChem (CID 176733101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).