3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol

C11H20N2S — CID 115225335

IUPAC3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccc[nH]1
InChIInChI=1S/C11H20N2S/c1-11(2,9-12-6-4-8-14)10-5-3-7-13-10/h3,5,7,12-14H,4,6,8-9H2,1-2H3
InChIKeyVPRPJZANSIVTSP-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.20
Rot. Bonds6

About 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol

3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol (PubChem CID 115225335) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol.

Molecular Properties

Compound Name3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol
PubChem CID115225335
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol
SMILESCC(C)(CNCCCS)c1ccc[nH]1
InChIInChI=1S/C11H20N2S/c1-11(2,9-12-6-4-8-14)10-5-3-7-13-10/h3,5,7,12-14H,4,6,8-9H2,1-2H3
InChIKeyVPRPJZANSIVTSP-UHFFFAOYSA-N
XLogP2.20
TPSA27.82 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]propane-1,2-diamine
CID 115136357
2-methyl-2-(1H-pyrrol-2-yl)propane-1-thiol
CID 116866465
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
3-[[2-methyl-2-(4-propan-2-ylphenyl)propyl]amino]propane-1-thiol
CID 115225311
2-hydroxy-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]acetamide
CID 115140296
2-amino-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]acetamide
CID 115151835
2-methyl-N-(2-piperazin-1-ylpropyl)-2-(1H-pyrrol-2-yl)propan-1-amine
CID 115255800
2-[(2-methyl-2-phenylpropyl)amino]ethanethiol
CID 115224453
4-methyl-2-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
CID 115126470
3-[[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]amino]propane-1-thiol
CID 115225322
4-chloro-1-N-[2-methyl-2-(1H-pyrrol-2-yl)propyl]benzene-1,2-diamine
CID 115125277
3-[[2-(2-methoxy-5-methylphenyl)-2-methylpropyl]amino]propane-1-thiol
CID 115225320

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol?
The IUPAC name of 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol (CID 115225335) is 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol.
What is the SMILES notation for 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol?
The canonical SMILES for 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol is CC(C)(CNCCCS)c1ccc[nH]1.
What is the InChIKey of 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol?
The InChIKey is VPRPJZANSIVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-11(2,9-12-6-4-8-14)10-5-3-7-13-10/h3,5,7,12-14H,4,6,8-9H2,1-2H3.
What are the key properties of 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol?
3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol has a molecular weight of 212.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-(1H-pyrrol-2-yl)propyl]amino]propane-1-thiol is sourced from PubChem (CID 115225335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).