2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine

C9H12F2N4S — CID 91468971

IUPAC2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine
SMILESNC(N)=NC(N)SCc1ccc(F)cc1F
InChIInChI=1S/C9H12F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3,9H,4,14H2,(H4,12,13,15)
InChIKeyFJQDHWJKEQVKDX-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.71
Rot. Bonds4

About 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine

2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine (PubChem CID 91468971) has the molecular formula C9H12F2N4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine.

Molecular Properties

Compound Name2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine
PubChem CID91468971
Molecular FormulaC9H12F2N4S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine
SMILESNC(N)=NC(N)SCc1ccc(F)cc1F
InChIInChI=1S/C9H12F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3,9H,4,14H2,(H4,12,13,15)
InChIKeyFJQDHWJKEQVKDX-UHFFFAOYSA-N
XLogP0.71
TPSA90.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl Carbamimidothioate
CID 5138
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene
CID 9543472
4-Fluorobenzyl carbamimidothioate hydrochloride
CID 2803022
3-[({[3,5-Bis(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine
CID 11995530
4-Fluorobenzyl carbamimidothioate
CID 2732441
Benzylamidinoisothiourea
CID 11995525
(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
(3-iodophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 73213200
2-{[(2-fluorophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 573297
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

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine?
The IUPAC name of 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine (CID 91468971) is 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine.
What is the SMILES notation for 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine?
The canonical SMILES for 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine is NC(N)=NC(N)SCc1ccc(F)cc1F.
What is the InChIKey of 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine?
The InChIKey is FJQDHWJKEQVKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4S/c10-6-2-1-5(7(11)3-6)4-16-9(14)15-8(12)13/h1-3,9H,4,14H2,(H4,12,13,15).
What are the key properties of 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine?
2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine has a molecular weight of 246.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(2,4-difluorophenyl)methylsulfanyl]methyl]guanidine is sourced from PubChem (CID 91468971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).