(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide

C17H25N3OS — CID 8619558

IUPAC(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)NCCCN1CCOCC1
InChIInChI=1S/C17H25N3OS/c1-14-13-15-5-2-3-6-16(15)20(14)17(22)18-7-4-8-19-9-11-21-12-10-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyLNDCQFVBSWREOQ-AWEZNQCLSA-N
MW319.47 g/mol
LogP2.03
Rot. Bonds4

About (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide

(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide (PubChem CID 8619558) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
PubChem CID8619558
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
SMILESC[C@H]1Cc2ccccc2N1C(=S)NCCCN1CCOCC1
InChIInChI=1S/C17H25N3OS/c1-14-13-15-5-2-3-6-16(15)20(14)17(22)18-7-4-8-19-9-11-21-12-10-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,18,22)/t14-/m0/s1
InChIKeyLNDCQFVBSWREOQ-AWEZNQCLSA-N
XLogP2.03
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide
CID 8619555
methyl 6-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]hexanoate
CID 8619571
3-(2-methyl-2,3-dihydroindole-1-carbonyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 109053349
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-1-carbothioamide
CID 46800236
1-ethyl-3-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971986
(2R)-2-methyl-N-(2-morpholin-4-ium-4-ylethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 8657869
(2-methyl-2,3-dihydroindol-1-yl)-[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]methanone
CID 109325288
(2R)-N-cyclopropyl-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 8619560
1-benzyl-1-methyl-3-(3-morpholin-4-ylpropyl)thiourea
CID 8656769
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686724
4-[3-(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propyl]morpholine
CID 110457303
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide (CID 8619558) is (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide is C[C@H]1Cc2ccccc2N1C(=S)NCCCN1CCOCC1.
What is the InChIKey of (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide?
The InChIKey is LNDCQFVBSWREOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-14-13-15-5-2-3-6-16(15)20(14)17(22)18-7-4-8-19-9-11-21-12-10-19/h2-3,5-6,14H,4,7-13H2,1H3,(H,18,22)/t14-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide?
(2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide has a molecular weight of 319.47 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(3-morpholin-4-ylpropyl)-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 8619558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).