[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate

C10H11F3N4S — CID 11995527

IUPAC[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKeyNZYVKNSSAMMYEY-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.15
Rot. Bonds2

About [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate

[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995527) has the molecular formula C10H11F3N4S and a molecular weight of 276.29 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995527
Molecular FormulaC10H11F3N4S
Molecular Weight276.29 g/mol
Exact Mass276.07
IUPAC Name[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKeyNZYVKNSSAMMYEY-UHFFFAOYSA-N
XLogP2.15
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.15
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 [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (CID 11995527) is [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is NZYVKNSSAMMYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-6(2-4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
[4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 276.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).