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

C13H23N3OS — CID 64819512

IUPAC2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C13H23N3OS/c1-10(2)15-13(8-17,11-4-5-11)9-18-12-14-6-7-16(12)3/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3
InChIKeyMROGQNNGBBFNCY-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.65
Rot. Bonds7

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

2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64819512) 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-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64819512
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(CO)(CSc1nccn1C)C1CC1
InChIInChI=1S/C13H23N3OS/c1-10(2)15-13(8-17,11-4-5-11)9-18-12-14-6-7-16(12)3/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3
InChIKeyMROGQNNGBBFNCY-UHFFFAOYSA-N
XLogP1.65
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol (CID 64819512) is 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(CO)(CSc1nccn1C)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is MROGQNNGBBFNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-10(2)15-13(8-17,11-4-5-11)9-18-12-14-6-7-16(12)3/h6-7,10-11,15,17H,4-5,8-9H2,1-3H3.
What are the key properties of 2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol?
2-cyclopropyl-3-(1-methylimidazol-2-yl)sulfanyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 1.65, 7 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-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64819512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).