(2,6-difluorophenyl)methyl carbamimidothioate

C8H8F2N2S — CID 21039647

IUPAC(2,6-difluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(F)cccc1F
InChIInChI=1S/C8H8F2N2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyZRUDTIDBXWKHTB-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.09
Rot. Bonds2

About (2,6-difluorophenyl)methyl carbamimidothioate

(2,6-difluorophenyl)methyl carbamimidothioate (PubChem CID 21039647) has the molecular formula C8H8F2N2S and a molecular weight of 202.23 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl carbamimidothioate
PubChem CID21039647
Molecular FormulaC8H8F2N2S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name(2,6-difluorophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1c(F)cccc1F
InChIInChI=1S/C8H8F2N2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12)
InChIKeyZRUDTIDBXWKHTB-UHFFFAOYSA-N
XLogP2.09
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

S,S'-(1,4-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1337
S-Benzylthiuronium chloride
CID 10852
S,S'-(1,3-Phenylene-Bis(1,2-Ethanediyl))Bis-Isothiourea
CID 1331
(1,4-Phenylene)bis(methylene) dicarbamimidothioate
CID 82645
(4-Methylphenyl)methyl carbamimidothioate--hydrogen chloride (1/1)
CID 12526770
Benzyl Carbamimidothioate
CID 5138
Amino(benzylsulfanyl)methaniminium chloride
CID 2765856
(((3-Methylphenyl)methyl)sulfanyl)methanimidamide
CID 2525976
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
2-[3-(2-Carbamimidoylsulfanylethyl)phenyl]ethyl carbamimidothioate;hydrobromide
CID 23640919
2-Phenethyl-isothiourea
CID 410658

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl carbamimidothioate?
The IUPAC name of (2,6-difluorophenyl)methyl carbamimidothioate (CID 21039647) is (2,6-difluorophenyl)methyl carbamimidothioate.
What is the SMILES notation for (2,6-difluorophenyl)methyl carbamimidothioate?
The canonical SMILES for (2,6-difluorophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)methyl carbamimidothioate?
The InChIKey is ZRUDTIDBXWKHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2S/c9-6-2-1-3-7(10)5(6)4-13-8(11)12/h1-3H,4H2,(H3,11,12).
What are the key properties of (2,6-difluorophenyl)methyl carbamimidothioate?
(2,6-difluorophenyl)methyl carbamimidothioate has a molecular weight of 202.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)methyl carbamimidothioate is sourced from PubChem (CID 21039647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).