3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide

C34H28F3N3S — CID 58002862

IUPAC3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
SMILESCc1cccc(C(=S)Nc2ccc3c(c2)C[C@@H](NCc2cnc4ccccc4c2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H28F3N3S/c1-21-5-4-7-30(32(21)23-9-12-27(13-10-23)34(35,36)37)33(41)40-28-14-11-24-16-29(18-26(24)17-28)38-19-22-15-25-6-2-3-8-31(25)39-20-22/h2-15,17,20,29,38H,16,18-19H2,1H3,(H,40,41)/t29-/m0/s1
InChIKeyCVPNHBCDPCVXIR-LJAQVGFWSA-N
MW567.68 g/mol
LogP8.27
Rot. Bonds6

About 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide

3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide (PubChem CID 58002862) has the molecular formula C34H28F3N3S and a molecular weight of 567.68 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
PubChem CID58002862
Molecular FormulaC34H28F3N3S
Molecular Weight567.68 g/mol
Exact Mass567.20
IUPAC Name3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
SMILESCc1cccc(C(=S)Nc2ccc3c(c2)C[C@@H](NCc2cnc4ccccc4c2)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H28F3N3S/c1-21-5-4-7-30(32(21)23-9-12-27(13-10-23)34(35,36)37)33(41)40-28-14-11-24-16-29(18-26(24)17-28)38-19-22-15-25-6-2-3-8-31(25)39-20-22/h2-15,17,20,29,38H,16,18-19H2,1H3,(H,40,41)/t29-/m0/s1
InChIKeyCVPNHBCDPCVXIR-LJAQVGFWSA-N
XLogP8.27
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide?
The IUPAC name of 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide (CID 58002862) is 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide.
What is the SMILES notation for 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide?
The canonical SMILES for 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide is Cc1cccc(C(=S)Nc2ccc3c(c2)C[C@@H](NCc2cnc4ccccc4c2)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide?
The InChIKey is CVPNHBCDPCVXIR-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H28F3N3S/c1-21-5-4-7-30(32(21)23-9-12-27(13-10-23)34(35,36)37)33(41)40-28-14-11-24-16-29(18-26(24)17-28)38-19-22-15-25-6-2-3-8-31(25)39-20-22/h2-15,17,20,29,38H,16,18-19H2,1H3,(H,40,41)/t29-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide?
3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide has a molecular weight of 567.68 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide is sourced from PubChem (CID 58002862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).