[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate

C20H22F2N2S4 — CID 176733094

IUPAC[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
SMILESCCN(Cc1ccc(F)cc1)C(=S)SSC(=S)N(CC)Cc1ccccc1F
InChIInChI=1S/C20H22F2N2S4/c1-3-23(13-15-9-11-17(21)12-10-15)19(25)27-28-20(26)24(4-2)14-16-7-5-6-8-18(16)22/h5-12H,3-4,13-14H2,1-2H3
InChIKeySWUKIRNAOAOZLG-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.26
Rot. Bonds6

About [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate

[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate (PubChem CID 176733094) has the molecular formula C20H22F2N2S4 and a molecular weight of 456.67 g/mol. Its IUPAC name is [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate.

Molecular Properties

Compound Name[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
PubChem CID176733094
Molecular FormulaC20H22F2N2S4
Molecular Weight456.67 g/mol
Exact Mass456.06
IUPAC Name[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
SMILESCCN(Cc1ccc(F)cc1)C(=S)SSC(=S)N(CC)Cc1ccccc1F
InChIInChI=1S/C20H22F2N2S4/c1-3-23(13-15-9-11-17(21)12-10-15)19(25)27-28-20(26)24(4-2)14-16-7-5-6-8-18(16)22/h5-12H,3-4,13-14H2,1-2H3
InChIKeySWUKIRNAOAOZLG-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.26
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-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 176733101
[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
CID 168679323
N-ethyl-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 91015016
2-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78771203
1-benzyl-1-ethyl-3-[(2-fluorophenyl)methyl]urea
CID 38945345
1-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4687198
2-chloro-N-ethyl-N-[(4-fluorophenyl)methyl]acetamide
CID 66567846
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 3483225
1-benzyl-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 38151425
2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750
N-[(2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 1433119

Frequently Asked Questions

What is the IUPAC name of [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate?
The IUPAC name of [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate (CID 176733094) is [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate.
What is the SMILES notation for [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate?
The canonical SMILES for [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate is CCN(Cc1ccc(F)cc1)C(=S)SSC(=S)N(CC)Cc1ccccc1F.
What is the InChIKey of [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate?
The InChIKey is SWUKIRNAOAOZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2S4/c1-3-23(13-15-9-11-17(21)12-10-15)19(25)27-28-20(26)24(4-2)14-16-7-5-6-8-18(16)22/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate?
[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate has a molecular weight of 456.67 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate is sourced from PubChem (CID 176733094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).