(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide

C22H18N4S — CID 126326019

IUPAC(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C22H18N4S/c1-14-12-15-6-2-3-9-19(15)26(14)22(27)25-18-13-16-7-4-10-23-20(16)21-17(18)8-5-11-24-21/h2-11,13-14H,12H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyNAPZMHDKNCEHRD-AWEZNQCLSA-N
MW370.48 g/mol
LogP4.93
Rot. Bonds1

About (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide

(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 126326019) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
PubChem CID126326019
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C22H18N4S/c1-14-12-15-6-2-3-9-19(15)26(14)22(27)25-18-13-16-7-4-10-23-20(16)21-17(18)8-5-11-24-21/h2-11,13-14H,12H2,1H3,(H,25,27)/t14-/m0/s1
InChIKeyNAPZMHDKNCEHRD-AWEZNQCLSA-N
XLogP4.93
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(1,10-phenanthrolin-5-yl)-3-phenylpyrrolidine-1-carbothioamide
CID 1284142
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(quinolin-8-ylamino)ethanone
CID 109010975
2-methyl-N-(3-methylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686679
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
(2R)-2-methyl-N-(1,3,5-trimethylpyrazol-4-yl)-2,3-dihydroindole-1-carbothioamide
CID 40576503
(2R)-N-(2,3-diphenylquinoxalin-6-yl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 126338049
(2S)-N-(4-ethoxyphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7733596
(2R)-N-(2-methoxy-4-nitrophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 7470100
N-(4-butan-2-ylphenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 17283940
(2S)-2-methyl-N-(4-sulfamoylphenyl)-2,3-dihydroindole-1-carbothioamide
CID 972032
1-[4-(dimethylamino)phenyl]-3-(1,10-phenanthrolin-5-yl)thiourea
CID 3328210
1-methyl-3-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]-1,8-naphthyridin-2-one
CID 7619470

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide (CID 126326019) is (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide is C[C@H]1Cc2ccccc2N1C(=S)Nc1cc2cccnc2c2ncccc12.
What is the InChIKey of (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is NAPZMHDKNCEHRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H18N4S/c1-14-12-15-6-2-3-9-19(15)26(14)22(27)25-18-13-16-7-4-10-23-20(16)21-17(18)8-5-11-24-21/h2-11,13-14H,12H2,1H3,(H,25,27)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide?
(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 370.48 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 126326019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).