N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide

C11H19N3O2S — CID 66146359

IUPACN-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
SMILESCCC(C)NC(=O)CCn1c(CO)c[nH]c1=S
InChIInChI=1S/C11H19N3O2S/c1-3-8(2)13-10(16)4-5-14-9(7-15)6-12-11(14)17/h6,8,15H,3-5,7H2,1-2H3,(H,12,17)(H,13,16)
InChIKeyARVUTTYDSPPSAJ-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.34
Rot. Bonds6

About N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide

N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide (PubChem CID 66146359) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
PubChem CID66146359
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC NameN-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide
SMILESCCC(C)NC(=O)CCn1c(CO)c[nH]c1=S
InChIInChI=1S/C11H19N3O2S/c1-3-8(2)13-10(16)4-5-14-9(7-15)6-12-11(14)17/h6,8,15H,3-5,7H2,1-2H3,(H,12,17)(H,13,16)
InChIKeyARVUTTYDSPPSAJ-UHFFFAOYSA-N
XLogP1.34
TPSA70.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The IUPAC name of N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide (CID 66146359) is N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The canonical SMILES for N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide is CCC(C)NC(=O)CCn1c(CO)c[nH]c1=S.
What is the InChIKey of N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
The InChIKey is ARVUTTYDSPPSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-8(2)13-10(16)4-5-14-9(7-15)6-12-11(14)17/h6,8,15H,3-5,7H2,1-2H3,(H,12,17)(H,13,16).
What are the key properties of N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide?
N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide has a molecular weight of 257.36 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[4-(hydroxymethyl)-2-sulfanylidene-1H-imidazol-3-yl]propanamide is sourced from PubChem (CID 66146359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).