(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide

C19H28N3OS+ — CID 7473028

IUPAC(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H27N3OS/c1-13-5-6-17-15(10-13)16-12-21(2)8-7-18(16)22(17)19(24)20-11-14-4-3-9-23-14/h5-6,10,14,16,18H,3-4,7-9,11-12H2,1-2H3,(H,20,24)/p+1/t14-,16-,18+/m0/s1
InChIKeyWSCKMIBHIVCVOS-QILLFSRXSA-O
MW346.52 g/mol
LogP1.24
Rot. Bonds2

About (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide

(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide (PubChem CID 7473028) has the molecular formula C19H28N3OS+ and a molecular weight of 346.52 g/mol. Its IUPAC name is (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide.

Molecular Properties

Compound Name(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
PubChem CID7473028
Molecular FormulaC19H28N3OS+
Molecular Weight346.52 g/mol
Exact Mass346.19
IUPAC Name(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
SMILESCc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C19H27N3OS/c1-13-5-6-17-15(10-13)16-12-21(2)8-7-18(16)22(17)19(24)20-11-14-4-3-9-23-14/h5-6,10,14,16,18H,3-4,7-9,11-12H2,1-2H3,(H,20,24)/p+1/t14-,16-,18+/m0/s1
InChIKeyWSCKMIBHIVCVOS-QILLFSRXSA-O
XLogP1.24
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide with MolForge

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Related Compounds

4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
6-fluoro-2-methyl-N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 4767953
2-(2,4-dimethylphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 56922703
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-(2-fluoro-5-methylphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19687244
4-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 110849466
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
1-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733309
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
3,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 912572
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]ethanone
CID 7291312

Frequently Asked Questions

What is the IUPAC name of (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide?
The IUPAC name of (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide (CID 7473028) is (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide.
What is the SMILES notation for (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide?
The canonical SMILES for (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide is Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@H]1N2C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide?
The InChIKey is WSCKMIBHIVCVOS-QILLFSRXSA-O. The full InChI is InChI=1S/C19H27N3OS/c1-13-5-6-17-15(10-13)16-12-21(2)8-7-18(16)22(17)19(24)20-11-14-4-3-9-23-14/h5-6,10,14,16,18H,3-4,7-9,11-12H2,1-2H3,(H,20,24)/p+1/t14-,16-,18+/m0/s1.
What are the key properties of (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide?
(4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide has a molecular weight of 346.52 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bR)-2,8-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide is sourced from PubChem (CID 7473028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).