(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate

C10H11F2N3S — CID 90973033

IUPAC(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(C)N)SCc1c(F)cccc1F
InChIInChI=1S/C10H11F2N3S/c1-6(13)15-10(14)16-5-7-8(11)3-2-4-9(7)12/h2-4H,5H2,1H3,(H3,13,14,15)
InChIKeyGJCXSBGBXVELDZ-UHFFFAOYSA-N
MW243.28 g/mol
LogP2.51
Rot. Bonds2

About (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate

(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate (PubChem CID 90973033) has the molecular formula C10H11F2N3S and a molecular weight of 243.28 g/mol. Its IUPAC name is (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate
PubChem CID90973033
Molecular FormulaC10H11F2N3S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(C)N)SCc1c(F)cccc1F
InChIInChI=1S/C10H11F2N3S/c1-6(13)15-10(14)16-5-7-8(11)3-2-4-9(7)12/h2-4H,5H2,1H3,(H3,13,14,15)
InChIKeyGJCXSBGBXVELDZ-UHFFFAOYSA-N
XLogP2.51
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 52.51
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

1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
4-Fluorobenzyl carbamimidothioate
CID 2732441
Benzylamidinoisothiourea
CID 11995525
3-[({[4-(Trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
CID 11995527
3-({[(4-Fluorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995528
3-({[(2E)-3-phenylprop-2-en-1-yl]sulfanyl}methanimidoyl)guanidine
CID 11995624
3-({[(4-Methylphenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995627
3-[({[2-(Trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
CID 11995630
2-[2-[(3-Fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 168272797
N-(1-Amino-ethylidene)-2-cyano-3,3,3-trifluoro-propenimidothioic acid benzyl ester
CID 6380819
Amino[(4-fluorobenzyl)sulfanyl]methaniminium chloride
CID 2732440

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate?
The IUPAC name of (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate (CID 90973033) is (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate.
What is the SMILES notation for (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate?
The canonical SMILES for (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate is [H]/N=C(\N=C(C)N)SCc1c(F)cccc1F.
What is the InChIKey of (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate?
The InChIKey is GJCXSBGBXVELDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3S/c1-6(13)15-10(14)16-5-7-8(11)3-2-4-9(7)12/h2-4H,5H2,1H3,(H3,13,14,15).
What are the key properties of (2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate?
(2,6-difluorophenyl)methyl N-(1-aminoethylidene)carbamimidothioate has a molecular weight of 243.28 g/mol, XLogP of 2.51, 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 N-(1-aminoethylidene)carbamimidothioate is sourced from PubChem (CID 90973033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).