2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol

C12H21N3OS — CID 64821089

IUPAC2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
SMILESCCNC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C12H21N3OS/c1-3-14-12(8-16,10-4-5-10)9-17-11-13-6-7-15(11)2/h6-7,10,14,16H,3-5,8-9H2,1-2H3
InChIKeyWHXAXWCRJORTCO-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.26
Rot. Bonds7

About 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol

2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol (PubChem CID 64821089) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
PubChem CID64821089
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol
SMILESCCNC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C12H21N3OS/c1-3-14-12(8-16,10-4-5-10)9-17-11-13-6-7-15(11)2/h6-7,10,14,16H,3-5,8-9H2,1-2H3
InChIKeyWHXAXWCRJORTCO-UHFFFAOYSA-N
XLogP1.26
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol (CID 64821089) is 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol is CCNC(CO)(CSc1nccn1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol?
The InChIKey is WHXAXWCRJORTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-3-14-12(8-16,10-4-5-10)9-17-11-13-6-7-15(11)2/h6-7,10,14,16H,3-5,8-9H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol?
2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol has a molecular weight of 255.39 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-(1-methylimidazol-2-yl)sulfanylpropan-1-ol is sourced from PubChem (CID 64821089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).