1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine

C11H16F2N4S — CID 116511816

IUPAC1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine
SMILESCCC/N=C(\NN)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H16F2N4S/c1-2-7-15-11(17-14)16-8-5-3-4-6-9(8)18-10(12)13/h3-6,10H,2,7,14H2,1H3,(H2,15,16,17)
InChIKeyRVAIFBZVRLUODO-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.64
Rot. Bonds5

About 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine

1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine (PubChem CID 116511816) has the molecular formula C11H16F2N4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine.

Molecular Properties

Compound Name1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine
PubChem CID116511816
Molecular FormulaC11H16F2N4S
Molecular Weight274.34 g/mol
Exact Mass274.11
IUPAC Name1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine
SMILESCCC/N=C(\NN)Nc1ccccc1SC(F)F
InChIInChI=1S/C11H16F2N4S/c1-2-7-15-11(17-14)16-8-5-3-4-6-9(8)18-10(12)13/h3-6,10H,2,7,14H2,1H3,(H2,15,16,17)
InChIKeyRVAIFBZVRLUODO-UHFFFAOYSA-N
XLogP2.64
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-cyclohexyl-3-[2-(difluoromethylsulfanyl)phenyl]guanidine
CID 116511817
1-amino-3-(2-bromophenyl)-2-butylguanidine
CID 116512329
2-bromo-N-[2-(difluoromethylsulfanyl)phenyl]acetamide
CID 63678703
1-amino-3-(2,4-dimethylphenyl)-2-propylguanidine
CID 116512290
2-(aminomethyl)-N-[2-(difluoromethylsulfanyl)phenyl]butanamide
CID 65225730
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-3-(5-bromo-2-fluorophenyl)-2-propylguanidine
CID 116513335
1-[2-(difluoromethylsulfanyl)phenyl]-3-pentan-2-ylurea
CID 47032909
1-amino-3-(2-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 116515895
1-amino-3-(4-methyl-3-pyridinyl)-2-propylguanidine
CID 116515197
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine?
The IUPAC name of 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine (CID 116511816) is 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine.
What is the SMILES notation for 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine?
The canonical SMILES for 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine is CCC/N=C(\NN)Nc1ccccc1SC(F)F.
What is the InChIKey of 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine?
The InChIKey is RVAIFBZVRLUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4S/c1-2-7-15-11(17-14)16-8-5-3-4-6-9(8)18-10(12)13/h3-6,10H,2,7,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine?
1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine has a molecular weight of 274.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(difluoromethylsulfanyl)phenyl]-2-propylguanidine is sourced from PubChem (CID 116511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).