1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol

C9H17N3S — CID 141156148

IUPAC1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol
SMILESCN1C=CN(C[C@@H]2CCCN2)C1S
InChIInChI=1S/C9H17N3S/c1-11-5-6-12(9(11)13)7-8-3-2-4-10-8/h5-6,8-10,13H,2-4,7H2,1H3/t8-,9?/m0/s1
InChIKeyIVDNHDIGKGJDSQ-IENPIDJESA-N
MW199.32 g/mol
LogP0.67
Rot. Bonds2

About 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol

1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol (PubChem CID 141156148) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol
PubChem CID141156148
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol
SMILESCN1C=CN(C[C@@H]2CCCN2)C1S
InChIInChI=1S/C9H17N3S/c1-11-5-6-12(9(11)13)7-8-3-2-4-10-8/h5-6,8-10,13H,2-4,7H2,1H3/t8-,9?/m0/s1
InChIKeyIVDNHDIGKGJDSQ-IENPIDJESA-N
XLogP0.67
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 144634328
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CID 163730614
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CID 61474736
CID 61474736
CID 71428959
CID 71428959
CID 71428971
CID 71428971
CID 71428972
CID 71428972
CID 81534277
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CID 106019330
CID 106019330

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol?
The IUPAC name of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol (CID 141156148) is 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol.
What is the SMILES notation for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol?
The canonical SMILES for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol is CN1C=CN(C[C@@H]2CCCN2)C1S.
What is the InChIKey of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol?
The InChIKey is IVDNHDIGKGJDSQ-IENPIDJESA-N. The full InChI is InChI=1S/C9H17N3S/c1-11-5-6-12(9(11)13)7-8-3-2-4-10-8/h5-6,8-10,13H,2-4,7H2,1H3/t8-,9?/m0/s1.
What are the key properties of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol?
1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol has a molecular weight of 199.32 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-2H-imidazole-2-thiol is sourced from PubChem (CID 141156148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).