butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate

C9H16N2O3S — CID 151955508

IUPACbutyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)NC1=NC(CO)CS1
InChIInChI=1S/C9H16N2O3S/c1-2-3-4-14-9(13)11-8-10-7(5-12)6-15-8/h7,12H,2-6H2,1H3,(H,10,11,13)
InChIKeyTXNVAHLBCXEIGG-UHFFFAOYSA-N
MW232.30 g/mol
LogP0.98
Rot. Bonds4

About butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate

butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate (PubChem CID 151955508) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate
PubChem CID151955508
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Namebutyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)NC1=NC(CO)CS1
InChIInChI=1S/C9H16N2O3S/c1-2-3-4-14-9(13)11-8-10-7(5-12)6-15-8/h7,12H,2-6H2,1H3,(H,10,11,13)
InChIKeyTXNVAHLBCXEIGG-UHFFFAOYSA-N
XLogP0.98
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.98
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate?
The IUPAC name of butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate (CID 151955508) is butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate is CCCCOC(=O)NC1=NC(CO)CS1.
What is the InChIKey of butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate?
The InChIKey is TXNVAHLBCXEIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-2-3-4-14-9(13)11-8-10-7(5-12)6-15-8/h7,12H,2-6H2,1H3,(H,10,11,13).
What are the key properties of butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate?
butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate has a molecular weight of 232.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(hydroxymethyl)-4,5-dihydro-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 151955508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).