[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate

C11H10F6N4S — CID 11995530

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)
InChIKeyKTMHBNXOHBHKBF-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.17
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate

[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995530) has the molecular formula C11H10F6N4S and a molecular weight of 344.28 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995530
Molecular FormulaC11H10F6N4S
Molecular Weight344.28 g/mol
Exact Mass344.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21)
InChIKeyKTMHBNXOHBHKBF-UHFFFAOYSA-N
XLogP3.17
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (CID 11995530) is [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is KTMHBNXOHBHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N4S/c12-10(13,14)6-1-5(2-7(3-6)11(15,16)17)4-22-9(20)21-8(18)19/h1-3H,4H2,(H5,18,19,20,21).
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
[3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 344.28 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).