N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide

C22H23ClF2N4S — CID 142014030

IUPACN-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide
SMILESCC(c1ccccc1CN)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.[H]/N=C/N
InChIInChI=1S/C21H19ClF2N2S.CH4N2/c1-14(19-5-3-2-4-15(19)13-25)26(21-12-17(23)8-11-20(21)24)27-18-9-6-16(22)7-10-18;2-1-3/h2-12,14H,13,25H2,1H3;1H,(H3,2,3)
InChIKeyANULYNQQRIQWFB-UHFFFAOYSA-N
MW448.97 g/mol
LogP5.90
Rot. Bonds6

About N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide

N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide (PubChem CID 142014030) has the molecular formula C22H23ClF2N4S and a molecular weight of 448.97 g/mol. Its IUPAC name is N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide.

Molecular Properties

Compound NameN-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide
PubChem CID142014030
Molecular FormulaC22H23ClF2N4S
Molecular Weight448.97 g/mol
Exact Mass448.13
IUPAC NameN-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide
SMILESCC(c1ccccc1CN)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.[H]/N=C/N
InChIInChI=1S/C21H19ClF2N2S.CH4N2/c1-14(19-5-3-2-4-15(19)13-25)26(21-12-17(23)8-11-20(21)24)27-18-9-6-16(22)7-10-18;2-1-3/h2-12,14H,13,25H2,1H3;1H,(H3,2,3)
InChIKeyANULYNQQRIQWFB-UHFFFAOYSA-N
XLogP5.90
TPSA79.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.97
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide?
The IUPAC name of N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide (CID 142014030) is N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide.
What is the SMILES notation for N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide?
The canonical SMILES for N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide is CC(c1ccccc1CN)N(Sc1ccc(Cl)cc1)c1cc(F)ccc1F.[H]/N=C/N.
What is the InChIKey of N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide?
The InChIKey is ANULYNQQRIQWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2S.CH4N2/c1-14(19-5-3-2-4-15(19)13-25)26(21-12-17(23)8-11-20(21)24)27-18-9-6-16(22)7-10-18;2-1-3/h2-12,14H,13,25H2,1H3;1H,(H3,2,3).
What are the key properties of N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide?
N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide has a molecular weight of 448.97 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(aminomethyl)phenyl]ethyl]-N-(4-chlorophenyl)sulfanyl-2,5-difluoroaniline;methanimidamide is sourced from PubChem (CID 142014030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).