N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide

C16H16ClF2N3S2 — CID 70792118

IUPACN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H16ClF2N3S2/c1-9(11-3-5-12(6-4-11)24-16(18)19)22-15(21-8-20)14-10(2)23-7-13(14)17/h3-9,16,22H,2H2,1H3,(H2,20,21)/b15-14-
InChIKeyHABHDHDORIGYBL-PFONDFGASA-N
MW387.91 g/mol
LogP3.53
Rot. Bonds6

About N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide

N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (PubChem CID 70792118) has the molecular formula C16H16ClF2N3S2 and a molecular weight of 387.91 g/mol. Its IUPAC name is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
PubChem CID70792118
Molecular FormulaC16H16ClF2N3S2
Molecular Weight387.91 g/mol
Exact Mass387.04
IUPAC NameN'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide
SMILESC=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C16H16ClF2N3S2/c1-9(11-3-5-12(6-4-11)24-16(18)19)22-15(21-8-20)14-10(2)23-7-13(14)17/h3-9,16,22H,2H2,1H3,(H2,20,21)/b15-14-
InChIKeyHABHDHDORIGYBL-PFONDFGASA-N
XLogP3.53
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The IUPAC name of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide (CID 70792118) is N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide.
What is the SMILES notation for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The canonical SMILES for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is C=c1scc(Cl)/c1=C(/N=CN)NC(C)c1ccc(SC(F)F)cc1.
What is the InChIKey of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
The InChIKey is HABHDHDORIGYBL-PFONDFGASA-N. The full InChI is InChI=1S/C16H16ClF2N3S2/c1-9(11-3-5-12(6-4-11)24-16(18)19)22-15(21-8-20)14-10(2)23-7-13(14)17/h3-9,16,22H,2H2,1H3,(H2,20,21)/b15-14-.
What are the key properties of N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide?
N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide has a molecular weight of 387.91 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(4-chloro-2-methylidenethiophen-3-ylidene)-[1-[4-(difluoromethylsulfanyl)phenyl]ethylamino]methyl]methanimidamide is sourced from PubChem (CID 70792118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).