N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide

C20H21N3S — CID 95571301

IUPACN-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide
SMILESC[C@@H](NC(=S)N1CCc2[nH]c3ccccc3c2C1)c1ccccc1
InChIInChI=1S/C20H21N3S/c1-14(15-7-3-2-4-8-15)21-20(24)23-12-11-19-17(13-23)16-9-5-6-10-18(16)22-19/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyFZEUGVKSXDJKFJ-CQSZACIVSA-N
MW335.48 g/mol
LogP4.16
Rot. Bonds2

About N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide

N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide (PubChem CID 95571301) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide
PubChem CID95571301
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC NameN-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide
SMILESC[C@@H](NC(=S)N1CCc2[nH]c3ccccc3c2C1)c1ccccc1
InChIInChI=1S/C20H21N3S/c1-14(15-7-3-2-4-8-15)21-20(24)23-12-11-19-17(13-23)16-9-5-6-10-18(16)22-19/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyFZEUGVKSXDJKFJ-CQSZACIVSA-N
XLogP4.16
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
[4-(1-hydroxyethyl)phenyl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 172895192
N-(diaminomethylidene)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 59626459
N-[(2S,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268201
N-[(2R,3R)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)pentan-2-yl]benzamide
CID 41268205
2-amino-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 60718919
3-methyl-N-[1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-2-yl]benzamide
CID 42931992
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbothioamide
CID 58717148
2-fluoro-N-[(2S)-3-methyl-1-oxo-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butan-2-yl]benzamide
CID 41268073
(3R)-N-[(1S)-1-phenylethyl]-2,3,4,9-tetrahydro-1H-carbazol-3-amine;hydrochloride
CID 154734790
morpholin-4-yl(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 34675984

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide?
The IUPAC name of N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide (CID 95571301) is N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide?
The canonical SMILES for N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide is C[C@@H](NC(=S)N1CCc2[nH]c3ccccc3c2C1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide?
The InChIKey is FZEUGVKSXDJKFJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21N3S/c1-14(15-7-3-2-4-8-15)21-20(24)23-12-11-19-17(13-23)16-9-5-6-10-18(16)22-19/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide?
N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide has a molecular weight of 335.48 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide is sourced from PubChem (CID 95571301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).