2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol

C13H23N3OS — CID 64821759

IUPAC2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
SMILESCn1ccnc1SCCCC(C)(CO)NC1CC1
InChIInChI=1S/C13H23N3OS/c1-13(10-17,15-11-4-5-11)6-3-9-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3
InChIKeyVURGQNAGWSBNDI-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.80
Rot. Bonds8

About 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol

2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol (PubChem CID 64821759) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
PubChem CID64821759
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
SMILESCn1ccnc1SCCCC(C)(CO)NC1CC1
InChIInChI=1S/C13H23N3OS/c1-13(10-17,15-11-4-5-11)6-3-9-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3
InChIKeyVURGQNAGWSBNDI-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol (CID 64821759) is 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol is Cn1ccnc1SCCCC(C)(CO)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol?
The InChIKey is VURGQNAGWSBNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-13(10-17,15-11-4-5-11)6-3-9-18-12-14-7-8-16(12)2/h7-8,11,15,17H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol?
2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol has a molecular weight of 269.41 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol is sourced from PubChem (CID 64821759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).