2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol

C13H23N3OS — CID 64820647

IUPAC2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C13H23N3OS/c1-3-6-15-13(9-17,11-4-5-11)10-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3
InChIKeyBGDFHKCNFAXHSL-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.65
Rot. Bonds8

About 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol

2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol (PubChem CID 64820647) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol
PubChem CID64820647
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol
SMILESCCCNC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C13H23N3OS/c1-3-6-15-13(9-17,11-4-5-11)10-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3
InChIKeyBGDFHKCNFAXHSL-UHFFFAOYSA-N
XLogP1.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol?
The IUPAC name of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol (CID 64820647) is 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol?
The canonical SMILES for 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol is CCCNC(CO)(CSc1nccn1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol?
The InChIKey is BGDFHKCNFAXHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-6-15-13(9-17,11-4-5-11)10-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol?
2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propylamino)propan-1-ol is sourced from PubChem (CID 64820647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).