N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide

C12H19N3O2S — CID 111536939

IUPACN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCN(CC1CC1)C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C12H19N3O2S/c1-14(6-9-3-4-9)11(17)8-18-12-13-5-10(7-16)15(12)2/h5,9,16H,3-4,6-8H2,1-2H3
InChIKeySFRPMZGTLVCGNM-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.87
Rot. Bonds6

About N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide

N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide (PubChem CID 111536939) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide
PubChem CID111536939
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC NameN-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide
SMILESCN(CC1CC1)C(=O)CSc1ncc(CO)n1C
InChIInChI=1S/C12H19N3O2S/c1-14(6-9-3-4-9)11(17)8-18-12-13-5-10(7-16)15(12)2/h5,9,16H,3-4,6-8H2,1-2H3
InChIKeySFRPMZGTLVCGNM-UHFFFAOYSA-N
XLogP0.87
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide?
The IUPAC name of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide (CID 111536939) is N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide is CN(CC1CC1)C(=O)CSc1ncc(CO)n1C.
What is the InChIKey of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide?
The InChIKey is SFRPMZGTLVCGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-14(6-9-3-4-9)11(17)8-18-12-13-5-10(7-16)15(12)2/h5,9,16H,3-4,6-8H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide?
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide has a molecular weight of 269.37 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 111536939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).