N-pyrrolidin-3-yl-N-sulfanylmethanethioamide

C5H10N2S2 — CID 54233752

IUPACN-pyrrolidin-3-yl-N-sulfanylmethanethioamide
SMILESS=CN(S)C1CCNC1
InChIInChI=1S/C5H10N2S2/c8-4-7(9)5-1-2-6-3-5/h4-6,9H,1-3H2
InChIKeyPHQUCUFWKQNVQC-UHFFFAOYSA-N
MW162.28 g/mol
LogP0.45
Rot. Bonds2

About N-pyrrolidin-3-yl-N-sulfanylmethanethioamide

N-pyrrolidin-3-yl-N-sulfanylmethanethioamide (PubChem CID 54233752) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is N-pyrrolidin-3-yl-N-sulfanylmethanethioamide.

Molecular Properties

Compound NameN-pyrrolidin-3-yl-N-sulfanylmethanethioamide
PubChem CID54233752
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC NameN-pyrrolidin-3-yl-N-sulfanylmethanethioamide
SMILESS=CN(S)C1CCNC1
InChIInChI=1S/C5H10N2S2/c8-4-7(9)5-1-2-6-3-5/h4-6,9H,1-3H2
InChIKeyPHQUCUFWKQNVQC-UHFFFAOYSA-N
XLogP0.45
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-N-[(3S)-pyrrolidin-3-yl]formamide
CID 141428290
(3R)-N-cyclopropyl-N-methylpyrrolidin-3-amine
CID 66569483
N-(azetidin-3-yl)-N-cyclopropylpyrrolidin-3-amine
CID 131209086
N,N-dicyclohexylpyrrolidin-3-amine
CID 78989096
(3S)-N,N-diethylpyrrolidin-3-amine
CID 30722524
1,2,3,4,4a,5,6,7,8,8a-decahydro-2,6-naphthyridine
CID 5255831
(3R)-N-methyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71646706
(3S)-N-methyl-N-propan-2-ylpyrrolidin-3-amine;dihydrochloride
CID 138393817
methyl-[(3S)-pyrrolidin-3-yl]carbamic acid
CID 66936290
3-cyclohexylpyrrolidine;methanethioamide
CID 161183886
N-methyl-N-pyrrolidin-3-ylacetamide;dihydrochloride
CID 174958940
N-methyl-N-(oxan-4-yl)pyrrolidin-3-amine
CID 62328267

Frequently Asked Questions

What is the IUPAC name of N-pyrrolidin-3-yl-N-sulfanylmethanethioamide?
The IUPAC name of N-pyrrolidin-3-yl-N-sulfanylmethanethioamide (CID 54233752) is N-pyrrolidin-3-yl-N-sulfanylmethanethioamide.
What is the SMILES notation for N-pyrrolidin-3-yl-N-sulfanylmethanethioamide?
The canonical SMILES for N-pyrrolidin-3-yl-N-sulfanylmethanethioamide is S=CN(S)C1CCNC1.
What is the InChIKey of N-pyrrolidin-3-yl-N-sulfanylmethanethioamide?
The InChIKey is PHQUCUFWKQNVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2/c8-4-7(9)5-1-2-6-3-5/h4-6,9H,1-3H2.
What are the key properties of N-pyrrolidin-3-yl-N-sulfanylmethanethioamide?
N-pyrrolidin-3-yl-N-sulfanylmethanethioamide has a molecular weight of 162.28 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyrrolidin-3-yl-N-sulfanylmethanethioamide is sourced from PubChem (CID 54233752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).