(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide

C17H27N3OS — CID 8560479

IUPAC(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
SMILESCn1cccc1[C@@H]1CCCCCN1C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C17H27N3OS/c1-19-10-5-9-15(19)16-8-3-2-4-11-20(16)17(22)18-13-14-7-6-12-21-14/h5,9-10,14,16H,2-4,6-8,11-13H2,1H3,(H,18,22)/t14-,16-/m0/s1
InChIKeyMRPSTZOSCXGZPQ-HOCLYGCPSA-N
MW321.49 g/mol
LogP3.00
Rot. Bonds3

About (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide

(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide (PubChem CID 8560479) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
PubChem CID8560479
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide
SMILESCn1cccc1[C@@H]1CCCCCN1C(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C17H27N3OS/c1-19-10-5-9-15(19)16-8-3-2-4-11-20(16)17(22)18-13-14-7-6-12-21-14/h5,9-10,14,16H,2-4,6-8,11-13H2,1H3,(H,18,22)/t14-,16-/m0/s1
InChIKeyMRPSTZOSCXGZPQ-HOCLYGCPSA-N
XLogP3.00
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[3-(dimethylamino)propyl]-2-(1-methylpyrrol-2-yl)azepane-1-carbothioamide
CID 8560568
(2R)-2-(1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-1-carbothioamide
CID 8563031
2-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39719201
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164
1-(oxolan-2-ylmethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970552
N-[[(2R)-oxolan-2-yl]methyl]-4-phenylpiperazin-4-ium-1-carbothioamide
CID 6951956
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
4-methyl-N-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-carbothioamide
CID 7276428
N-[3-(cyclopentylamino)-3-oxopropyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 71937782
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94811192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide?
The IUPAC name of (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide (CID 8560479) is (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide.
What is the SMILES notation for (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide?
The canonical SMILES for (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide is Cn1cccc1[C@@H]1CCCCCN1C(=S)NC[C@@H]1CCCO1.
What is the InChIKey of (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide?
The InChIKey is MRPSTZOSCXGZPQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-19-10-5-9-15(19)16-8-3-2-4-11-20(16)17(22)18-13-14-7-6-12-21-14/h5,9-10,14,16H,2-4,6-8,11-13H2,1H3,(H,18,22)/t14-,16-/m0/s1.
What are the key properties of (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide?
(2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide has a molecular weight of 321.49 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-methylpyrrol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]azepane-1-carbothioamide is sourced from PubChem (CID 8560479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).