(2R,4R)-4-methoxypyrrolidine-2-carbothioamide

C6H12N2OS — CID 87536382

IUPAC(2R,4R)-4-methoxypyrrolidine-2-carbothioamide
SMILESCO[C@H]1CN[C@@H](C(N)=S)C1
InChIInChI=1S/C6H12N2OS/c1-9-4-2-5(6(7)10)8-3-4/h4-5,8H,2-3H2,1H3,(H2,7,10)/t4-,5-/m1/s1
InChIKeyIKXFJZZLEDMESJ-RFZPGFLSSA-N
MW160.24 g/mol
LogP-0.35
Rot. Bonds2

About (2R,4R)-4-methoxypyrrolidine-2-carbothioamide

(2R,4R)-4-methoxypyrrolidine-2-carbothioamide (PubChem CID 87536382) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is (2R,4R)-4-methoxypyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2R,4R)-4-methoxypyrrolidine-2-carbothioamide
PubChem CID87536382
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name(2R,4R)-4-methoxypyrrolidine-2-carbothioamide
SMILESCO[C@H]1CN[C@@H](C(N)=S)C1
InChIInChI=1S/C6H12N2OS/c1-9-4-2-5(6(7)10)8-3-4/h4-5,8H,2-3H2,1H3,(H2,7,10)/t4-,5-/m1/s1
InChIKeyIKXFJZZLEDMESJ-RFZPGFLSSA-N
XLogP-0.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxypyrrolidine-2-carboxylic acid;hydrochloride
CID 77213691
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
propan-2-yl 4-methoxypyrrolidine-2-carboxylate
CID 43628494
(2S,4S)-N,4-dimethoxypyrrolidine-2-carboxamide;hydrochloride
CID 130657923
4-methoxy-N-propan-2-ylpyrrolidine-2-carboxamide
CID 61213428
1-(4-methoxypyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 116560655
N-(2-amino-2-oxoethyl)-4-methoxy-N-propan-2-ylpyrrolidine-2-carboxamide
CID 61214612
N-(1-cyclopropylethyl)-4-methoxypyrrolidine-2-carboxamide
CID 61213308
cyclopropylmethyl 4-methoxypyrrolidine-2-carboxylate
CID 61151115
(4-methylcyclohexyl) 4-methoxypyrrolidine-2-carboxylate
CID 61278026
1-[(2S,4S)-4-hydroxypyrrolidin-2-yl]ethanone;1-[(2R)-4-methoxypyrrolidin-2-yl]ethanone;1-[(2S)-4-methoxypyrrolidin-2-yl]ethanone
CID 91335246

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-methoxypyrrolidine-2-carbothioamide?
The IUPAC name of (2R,4R)-4-methoxypyrrolidine-2-carbothioamide (CID 87536382) is (2R,4R)-4-methoxypyrrolidine-2-carbothioamide.
What is the SMILES notation for (2R,4R)-4-methoxypyrrolidine-2-carbothioamide?
The canonical SMILES for (2R,4R)-4-methoxypyrrolidine-2-carbothioamide is CO[C@H]1CN[C@@H](C(N)=S)C1.
What is the InChIKey of (2R,4R)-4-methoxypyrrolidine-2-carbothioamide?
The InChIKey is IKXFJZZLEDMESJ-RFZPGFLSSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-9-4-2-5(6(7)10)8-3-4/h4-5,8H,2-3H2,1H3,(H2,7,10)/t4-,5-/m1/s1.
What are the key properties of (2R,4R)-4-methoxypyrrolidine-2-carbothioamide?
(2R,4R)-4-methoxypyrrolidine-2-carbothioamide has a molecular weight of 160.24 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-methoxypyrrolidine-2-carbothioamide is sourced from PubChem (CID 87536382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).