2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide

C16H13ClF3N3OS — CID 166065257

IUPAC2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCNC(=S)C(C(N)=O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H13ClF3N3OS/c1-22-14(25)15(13(21)24,9-3-2-4-11(17)7-9)12-8-10(5-6-23-12)16(18,19)20/h2-8H,1H3,(H2,21,24)(H,22,25)
InChIKeySZLJSCSZCYTIFN-UHFFFAOYSA-N
MW387.81 g/mol
LogP3.07
Rot. Bonds4

About 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide

2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide (PubChem CID 166065257) has the molecular formula C16H13ClF3N3OS and a molecular weight of 387.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide
PubChem CID166065257
Molecular FormulaC16H13ClF3N3OS
Molecular Weight387.81 g/mol
Exact Mass387.04
IUPAC Name2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide
SMILESCNC(=S)C(C(N)=O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C16H13ClF3N3OS/c1-22-14(25)15(13(21)24,9-3-2-4-11(17)7-9)12-8-10(5-6-23-12)16(18,19)20/h2-8H,1H3,(H2,21,24)(H,22,25)
InChIKeySZLJSCSZCYTIFN-UHFFFAOYSA-N
XLogP3.07
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.81
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide?
The IUPAC name of 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide (CID 166065257) is 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide is CNC(=S)C(C(N)=O)(c1cccc(Cl)c1)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide?
The InChIKey is SZLJSCSZCYTIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N3OS/c1-22-14(25)15(13(21)24,9-3-2-4-11(17)7-9)12-8-10(5-6-23-12)16(18,19)20/h2-8H,1H3,(H2,21,24)(H,22,25).
What are the key properties of 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide?
2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide has a molecular weight of 387.81 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-(methylamino)-3-sulfanylidene-2-[4-(trifluoromethyl)-2-pyridinyl]propanamide is sourced from PubChem (CID 166065257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).