methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide

C9H10F3IN2S — CID 45264448

IUPACmethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C9H9F3N2S.HI/c1-15-8(13)14-7-4-2-6(3-5-7)9(10,11)12;/h2-5H,1H3,(H2,13,14);1H
InChIKeyBITOGQWPPSYPMW-UHFFFAOYSA-N
MW362.16 g/mol
LogP3.63
Rot. Bonds1

About methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide

methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide (PubChem CID 45264448) has the molecular formula C9H10F3IN2S and a molecular weight of 362.16 g/mol. Its IUPAC name is methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide
PubChem CID45264448
Molecular FormulaC9H10F3IN2S
Molecular Weight362.16 g/mol
Exact Mass361.96
IUPAC Namemethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\c1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C9H9F3N2S.HI/c1-15-8(13)14-7-4-2-6(3-5-7)9(10,11)12;/h2-5H,1H3,(H2,13,14);1H
InChIKeyBITOGQWPPSYPMW-UHFFFAOYSA-N
XLogP3.63
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.16
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-Ethyl N-(4-(trifluoromethyl)phenyl)isothiourea
CID 3311
1-carbamimidamido-N-(4-methylphenyl)methanimidamide
CID 2730263
N-[4-(trifluoromethyl)phenyl]guanidine
CID 19841587
N-p-Tolyl-guanidine
CID 409364
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
1-Hydroxy-2-[4-(trifluoromethyl)phenyl]guanidine
CID 10955037
methyl N-cyano-N'-(3-methylphenyl)carbamimidothioate
CID 332698
S-Ethyl N-[4-Triflurormethyl)phenyl]isothio Urea, Hydrochloride
CID 2733516
1-(p-Tolyl)guanidine hydrochloride
CID 3028500
2-Ethyl-1-(4-isopropyl-phenyl)-isothiourea; hydrochloride
CID 10656678
2-Ethyl-1-p-tolyl-isothiourea; hydrochloride
CID 10797903
4-(Trifluoromethyl)phenyl isothiocyanate
CID 137134

Frequently Asked Questions

What is the IUPAC name of methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide (CID 45264448) is methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide is CS/C(N)=N\c1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide?
The InChIKey is BITOGQWPPSYPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2S.HI/c1-15-8(13)14-7-4-2-6(3-5-7)9(10,11)12;/h2-5H,1H3,(H2,13,14);1H.
What are the key properties of methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide?
methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide has a molecular weight of 362.16 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 45264448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).