1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride

C9H11ClF2N5S- — CID 21178055

IUPAC1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)F)cc1.[Cl-]
InChIInChI=1S/C9H11F2N5S.ClH/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13;/h1-4,7H,(H6,12,13,14,15,16);1H/p-1
InChIKeyXBTDWVMVSSPGID-UHFFFAOYSA-M
MW294.74 g/mol
LogP-1.78
Rot. Bonds3

About 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride

1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride (PubChem CID 21178055) has the molecular formula C9H11ClF2N5S- and a molecular weight of 294.74 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride
PubChem CID21178055
Molecular FormulaC9H11ClF2N5S-
Molecular Weight294.74 g/mol
Exact Mass294.04
IUPAC Name1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride
SMILESNC(N)=N/C(N)=N/c1ccc(SC(F)F)cc1.[Cl-]
InChIInChI=1S/C9H11F2N5S.ClH/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13;/h1-4,7H,(H6,12,13,14,15,16);1H/p-1
InChIKeyXBTDWVMVSSPGID-UHFFFAOYSA-M
XLogP-1.78
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 5-1.78
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride (CID 21178055) is 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride is NC(N)=N/C(N)=N/c1ccc(SC(F)F)cc1.[Cl-].
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride?
The InChIKey is XBTDWVMVSSPGID-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11F2N5S.ClH/c10-7(11)17-6-3-1-5(2-4-6)15-9(14)16-8(12)13;/h1-4,7H,(H6,12,13,14,15,16);1H/p-1.
What are the key properties of 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride?
1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride has a molecular weight of 294.74 g/mol, XLogP of -1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[4-(difluoromethylsulfanyl)phenyl]guanidine chloride is sourced from PubChem (CID 21178055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).