1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine

C14H10F5N5S — CID 168605059

IUPAC1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5N5S/c15-7-8(16)10(18)12(11(19)9(7)17)25-6-3-1-5(2-4-6)23-14(22)24-13(20)21/h1-4H,(H6,20,21,22,23,24)
InChIKeyQFWUELRLTKDBGI-UHFFFAOYSA-N
MW375.33 g/mol
LogP2.75
Rot. Bonds3

About 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine

1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine (PubChem CID 168605059) has the molecular formula C14H10F5N5S and a molecular weight of 375.33 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine
PubChem CID168605059
Molecular FormulaC14H10F5N5S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C14H10F5N5S/c15-7-8(16)10(18)12(11(19)9(7)17)25-6-3-1-5(2-4-6)23-14(22)24-13(20)21/h1-4H,(H6,20,21,22,23,24)
InChIKeyQFWUELRLTKDBGI-UHFFFAOYSA-N
XLogP2.75
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine?
The IUPAC name of 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine (CID 168605059) is 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine.
What is the SMILES notation for 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine?
The canonical SMILES for 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine is NC(N)=N/C(N)=N/c1ccc(Sc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine?
The InChIKey is QFWUELRLTKDBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N5S/c15-7-8(16)10(18)12(11(19)9(7)17)25-6-3-1-5(2-4-6)23-14(22)24-13(20)21/h1-4H,(H6,20,21,22,23,24).
What are the key properties of 1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine?
1-(diaminomethylidene)-2-[4-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine has a molecular weight of 375.33 g/mol, XLogP of 2.75, 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-(2,3,4,5,6-pentafluorophenyl)sulfanylphenyl]guanidine is sourced from PubChem (CID 168605059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).