(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide

C15H19N3OS — CID 87179612

IUPAC(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide
SMILESCn1cc(C[C@H]2COCCN2C(N)=S)c2ccccc21
InChIInChI=1S/C15H19N3OS/c1-17-9-11(13-4-2-3-5-14(13)17)8-12-10-19-7-6-18(12)15(16)20/h2-5,9,12H,6-8,10H2,1H3,(H2,16,20)/t12-/m0/s1
InChIKeyLQZITSVBHJYOHF-LBPRGKRZSA-N
MW289.40 g/mol
LogP1.67
Rot. Bonds2

About (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide

(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide (PubChem CID 87179612) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide
PubChem CID87179612
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide
SMILESCn1cc(C[C@H]2COCCN2C(N)=S)c2ccccc21
InChIInChI=1S/C15H19N3OS/c1-17-9-11(13-4-2-3-5-14(13)17)8-12-10-19-7-6-18(12)15(16)20/h2-5,9,12H,6-8,10H2,1H3,(H2,16,20)/t12-/m0/s1
InChIKeyLQZITSVBHJYOHF-LBPRGKRZSA-N
XLogP1.67
TPSA43.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide?
The IUPAC name of (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide (CID 87179612) is (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide.
What is the SMILES notation for (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide?
The canonical SMILES for (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide is Cn1cc(C[C@H]2COCCN2C(N)=S)c2ccccc21.
What is the InChIKey of (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide?
The InChIKey is LQZITSVBHJYOHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-17-9-11(13-4-2-3-5-14(13)17)8-12-10-19-7-6-18(12)15(16)20/h2-5,9,12H,6-8,10H2,1H3,(H2,16,20)/t12-/m0/s1.
What are the key properties of (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide?
(3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide has a molecular weight of 289.40 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-methylindol-3-yl)methyl]morpholine-4-carbothioamide is sourced from PubChem (CID 87179612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).