(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride

C7H15ClN2OS — CID 131086314

IUPAC(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
SMILESCNC(=S)N1CC[C@H](OC)C1.Cl
InChIInChI=1S/C7H14N2OS.ClH/c1-8-7(11)9-4-3-6(5-9)10-2;/h6H,3-5H2,1-2H3,(H,8,11);1H/t6-;/m0./s1
InChIKeyNFGOREHVODXKBB-RGMNGODLSA-N
MW210.73 g/mol
LogP0.63
Rot. Bonds1

About (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride

(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride (PubChem CID 131086314) has the molecular formula C7H15ClN2OS and a molecular weight of 210.73 g/mol. Its IUPAC name is (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride.

Molecular Properties

Compound Name(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
PubChem CID131086314
Molecular FormulaC7H15ClN2OS
Molecular Weight210.73 g/mol
Exact Mass210.06
IUPAC Name(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
SMILESCNC(=S)N1CC[C@H](OC)C1.Cl
InChIInChI=1S/C7H14N2OS.ClH/c1-8-7(11)9-4-3-6(5-9)10-2;/h6H,3-5H2,1-2H3,(H,8,11);1H/t6-;/m0./s1
InChIKeyNFGOREHVODXKBB-RGMNGODLSA-N
XLogP0.63
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.73
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-3-methoxypyrrolidine-1-carbothioamide
CID 103532015
(3R)-3-methoxy-N-methylpyrrolidine-1-carboxamide
CID 130636410
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
N-[(3R)-3-methoxypyrrolidine-1-carbothioyl]benzamide
CID 89026061
1-(3-methoxypyrrolidin-1-yl)ethanone
CID 19039602
2-[(3R)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229085
2-[(3S)-3-methoxypyrrolidin-1-yl]-2-oxoacetamide
CID 90229138
1-(3-methoxypyrrolidin-1-yl)-2-(methylamino)ethanone
CID 83628524
1-N,4-N-dimethylpiperazine-1,4-dicarbothioamide
CID 2731758
2-(cyclopropylmethylamino)-1-[(3S)-3-methoxypyrrolidin-1-yl]ethanone;hydrochloride
CID 119791443
3-methoxypiperidine-1-carbothioamide
CID 102963097

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride?
The IUPAC name of (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride (CID 131086314) is (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride.
What is the SMILES notation for (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride?
The canonical SMILES for (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride is CNC(=S)N1CC[C@H](OC)C1.Cl.
What is the InChIKey of (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride?
The InChIKey is NFGOREHVODXKBB-RGMNGODLSA-N. The full InChI is InChI=1S/C7H14N2OS.ClH/c1-8-7(11)9-4-3-6(5-9)10-2;/h6H,3-5H2,1-2H3,(H,8,11);1H/t6-;/m0./s1.
What are the key properties of (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride?
(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride has a molecular weight of 210.73 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride is sourced from PubChem (CID 131086314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).