1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine

C9H11F2N3S — CID 62380007

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C9H11F2N3S/c1-13-9(12)14-6-2-4-7(5-3-6)15-8(10)11/h2-5,8H,1H3,(H3,12,13,14)
InChIKeyGBCWCTCMQREMJV-UHFFFAOYSA-N
MW231.27 g/mol
LogP2.36
Rot. Bonds3

About 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine

1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine (PubChem CID 62380007) has the molecular formula C9H11F2N3S and a molecular weight of 231.27 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine
PubChem CID62380007
Molecular FormulaC9H11F2N3S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C9H11F2N3S/c1-13-9(12)14-6-2-4-7(5-3-6)15-8(10)11/h2-5,8H,1H3,(H3,12,13,14)
InChIKeyGBCWCTCMQREMJV-UHFFFAOYSA-N
XLogP2.36
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 52.36
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-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551
2-methyl-1-(4-methylsulfanylphenyl)guanidine
CID 62380340
1-(4-chlorophenyl)-2-methylguanidine
CID 20543496
(2R)-1-N,2-N-bis[4-(difluoromethylsulfanyl)phenyl]-3-methylidenecyclopropane-1,2-dicarboxamide
CID 42917162
1-amino-2-cyclopropyl-3-[4-(difluoromethylsulfanyl)phenyl]guanidine
CID 116513212
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
N-[4-(difluoromethylsulfanyl)phenyl]pentanamide
CID 78773616
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]cyclopentane-1-carboxamide
CID 64824498
2-amino-N-[4-(difluoromethylsulfanyl)phenyl]-3-methylpentanamide;hydrochloride
CID 119669009
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2319011

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine (CID 62380007) is 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine is C/N=C(\N)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine?
The InChIKey is GBCWCTCMQREMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3S/c1-13-9(12)14-6-2-4-7(5-3-6)15-8(10)11/h2-5,8H,1H3,(H3,12,13,14).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine?
1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine has a molecular weight of 231.27 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-2-methylguanidine is sourced from PubChem (CID 62380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).