1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride

C17H14ClF6N5S2 — CID 172944870

IUPAC1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(=N/N=C/c1ccc(SC(F)(F)F)cc1)N/N=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H13F6N5S2.ClH/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)30-17(21,22)23;/h1-10H,(H3,24,27,28);1H/b25-9+,26-10+;
InChIKeyBVKSLHRXEBGONH-MSGQZJGISA-N
MW501.91 g/mol
LogP5.60
Rot. Bonds6

About 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride

1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride (PubChem CID 172944870) has the molecular formula C17H14ClF6N5S2 and a molecular weight of 501.91 g/mol. Its IUPAC name is 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride
PubChem CID172944870
Molecular FormulaC17H14ClF6N5S2
Molecular Weight501.91 g/mol
Exact Mass501.03
IUPAC Name1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(=N/N=C/c1ccc(SC(F)(F)F)cc1)N/N=C/c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C17H13F6N5S2.ClH/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)30-17(21,22)23;/h1-10H,(H3,24,27,28);1H/b25-9+,26-10+;
InChIKeyBVKSLHRXEBGONH-MSGQZJGISA-N
XLogP5.60
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.91
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine
CID 76874392
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1-[(4-chlorophenyl)methylideneamino]-2-[(4-fluorophenyl)methylideneamino]guanidine
CID 123386434
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride (CID 172944870) is 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride is Cl.NC(=N/N=C/c1ccc(SC(F)(F)F)cc1)N/N=C/c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride?
The InChIKey is BVKSLHRXEBGONH-MSGQZJGISA-N. The full InChI is InChI=1S/C17H13F6N5S2.ClH/c18-16(19,20)29-13-5-1-11(2-6-13)9-25-27-15(24)28-26-10-12-3-7-14(8-4-12)30-17(21,22)23;/h1-10H,(H3,24,27,28);1H/b25-9+,26-10+;.
What are the key properties of 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride?
1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride has a molecular weight of 501.91 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-[4-(trifluoromethylsulfanyl)phenyl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 172944870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).