N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine

C23H23ClF3N5OS — CID 163369039

IUPACN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine
SMILESC=Nc1ccc(-c2cc(NSc3cc(Cl)cnc3OC)ccc2C(F)(F)F)cc1/C=N/C.CN
InChIInChI=1S/C22H18ClF3N4OS.CH5N/c1-27-11-14-8-13(4-7-19(14)28-2)17-10-16(5-6-18(17)22(24,25)26)30-32-20-9-15(23)12-29-21(20)31-3;1-2/h4-12,30H,2H2,1,3H3;2H2,1H3/b27-11+;
InChIKeySJIHWOMRAXHZCV-WVNJMUEZSA-N
MW509.99 g/mol
LogP6.50
Rot. Bonds7

About N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine

N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine (PubChem CID 163369039) has the molecular formula C23H23ClF3N5OS and a molecular weight of 509.99 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine
PubChem CID163369039
Molecular FormulaC23H23ClF3N5OS
Molecular Weight509.99 g/mol
Exact Mass509.13
IUPAC NameN-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine
SMILESC=Nc1ccc(-c2cc(NSc3cc(Cl)cnc3OC)ccc2C(F)(F)F)cc1/C=N/C.CN
InChIInChI=1S/C22H18ClF3N4OS.CH5N/c1-27-11-14-8-13(4-7-19(14)28-2)17-10-16(5-6-18(17)22(24,25)26)30-32-20-9-15(23)12-29-21(20)31-3;1-2/h4-12,30H,2H2,1,3H3;2H2,1H3/b27-11+;
InChIKeySJIHWOMRAXHZCV-WVNJMUEZSA-N
XLogP6.50
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.99
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine?
The IUPAC name of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine (CID 163369039) is N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine?
The canonical SMILES for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine is C=Nc1ccc(-c2cc(NSc3cc(Cl)cnc3OC)ccc2C(F)(F)F)cc1/C=N/C.CN.
What is the InChIKey of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine?
The InChIKey is SJIHWOMRAXHZCV-WVNJMUEZSA-N. The full InChI is InChI=1S/C22H18ClF3N4OS.CH5N/c1-27-11-14-8-13(4-7-19(14)28-2)17-10-16(5-6-18(17)22(24,25)26)30-32-20-9-15(23)12-29-21(20)31-3;1-2/h4-12,30H,2H2,1,3H3;2H2,1H3/b27-11+;.
What are the key properties of N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine?
N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine has a molecular weight of 509.99 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxy-3-pyridinyl)sulfanyl]-3-[4-(methylideneamino)-3-(methyliminomethyl)phenyl]-4-(trifluoromethyl)aniline;methanamine is sourced from PubChem (CID 163369039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).