methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate

C10H9F3N2OS2 — CID 2743643

IUPACmethyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2OS2/c1-18-9(17)15-14-8(16)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,16)(H,15,17)
InChIKeyAOHVMMAFLRDNPT-UHFFFAOYSA-N
MW294.32 g/mol
LogP2.59
Rot. Bonds1

About methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate

methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate (PubChem CID 2743643) has the molecular formula C10H9F3N2OS2 and a molecular weight of 294.32 g/mol. Its IUPAC name is methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate
PubChem CID2743643
Molecular FormulaC10H9F3N2OS2
Molecular Weight294.32 g/mol
Exact Mass294.01
IUPAC Namemethyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H9F3N2OS2/c1-18-9(17)15-14-8(16)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,16)(H,15,17)
InChIKeyAOHVMMAFLRDNPT-UHFFFAOYSA-N
XLogP2.59
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate?
The IUPAC name of methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate (CID 2743643) is methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate.
What is the SMILES notation for methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate?
The canonical SMILES for methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate is CSC(=S)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate?
The InChIKey is AOHVMMAFLRDNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2OS2/c1-18-9(17)15-14-8(16)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3,(H,14,16)(H,15,17).
What are the key properties of methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate?
methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate has a molecular weight of 294.32 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamodithioate is sourced from PubChem (CID 2743643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).