1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea

C7H15N3O2S2 — CID 130597845

IUPAC1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea
SMILESCN(C(N)=S)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-9(7(8)13)6-3-4-10(5-6)14(2,11)12/h6H,3-5H2,1-2H3,(H2,8,13)
InChIKeyOPTFAMQQRKSXLW-UHFFFAOYSA-N
MW237.35 g/mol
LogP-0.80
Rot. Bonds2

About 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea

1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea (PubChem CID 130597845) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea.

Molecular Properties

Compound Name1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea
PubChem CID130597845
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC Name1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea
SMILESCN(C(N)=S)C1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-9(7(8)13)6-3-4-10(5-6)14(2,11)12/h6H,3-5H2,1-2H3,(H2,8,13)
InChIKeyOPTFAMQQRKSXLW-UHFFFAOYSA-N
XLogP-0.80
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.80
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

(3R)-N-ethyl-N-methyl-1-methylsulfonylpyrrolidin-3-amine
CID 67580808
(3R)-1-methylsulfonylpyrrolidin-3-ol
CID 78998740
1-methylsulfonylpyrrolidin-3-ol
CID 20745843
tert-butyl N-methyl-N-(1-methylsulfonylpiperidin-3-yl)carbamate
CID 154068887
(3R)-1-methylsulfonylpiperidine-3-carboxamide
CID 92512001
(3S)-1-methylsulfonylpyrrolidin-3-amine;hydrochloride
CID 66672546
2-[methyl-[(1-methylsulfonylpiperidin-3-yl)methyl]amino]propanethioamide
CID 79612367
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136
3-methyl-1-methylsulfonylpiperidin-4-amine
CID 67385582
4-methylsulfonylpiperazine-1-carbothioamide
CID 59945711
(3S)-1-methylsulfonylpiperidin-3-ol
CID 51698302
2-(1-methylsulfonylpiperidin-4-yl)guanidine
CID 67053473

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea?
The IUPAC name of 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea (CID 130597845) is 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea.
What is the SMILES notation for 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea?
The canonical SMILES for 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea is CN(C(N)=S)C1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea?
The InChIKey is OPTFAMQQRKSXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S2/c1-9(7(8)13)6-3-4-10(5-6)14(2,11)12/h6H,3-5H2,1-2H3,(H2,8,13).
What are the key properties of 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea?
1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea has a molecular weight of 237.35 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-methylsulfonylpyrrolidin-3-yl)thiourea is sourced from PubChem (CID 130597845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).