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

C10H11F3N4S — CID 11995630

IUPAC[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKeyDPVULTRNKVYJTM-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.15
Rot. Bonds2

About [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate

[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995630) has the molecular formula C10H11F3N4S and a molecular weight of 276.29 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995630
Molecular FormulaC10H11F3N4S
Molecular Weight276.29 g/mol
Exact Mass276.07
IUPAC Name[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1C(F)(F)F
InChIInChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)
InChIKeyDPVULTRNKVYJTM-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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Related Compounds

[2-(trifluoromethyl)phenyl]methyl carbamimidothioate;hydrobromide
CID 75360630
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
(4-bromo-2-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213199
(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
CID 68625912
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815
furan-3-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83183620
(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
(1-phenyltetrazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083019
(3-chloro-1-benzothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082237
(4,6-dichloro-3-pyridinyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 104889132
(3-bromothiophen-2-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082281

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate (CID 11995630) is [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is DPVULTRNKVYJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4S/c11-10(12,13)7-4-2-1-3-6(7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate?
[2-(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 [2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).