N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide

C8H9N3OS2 — CID 14962263

IUPACN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C8H9N3OS2/c1-2-7(12)11-8-10-6(4-14-8)3-9-5-13/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyITCWBWIPRCHGHX-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.09
Rot. Bonds4

About N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide (PubChem CID 14962263) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide
PubChem CID14962263
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC NameN-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc(CN=C=S)cs1
InChIInChI=1S/C8H9N3OS2/c1-2-7(12)11-8-10-6(4-14-8)3-9-5-13/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyITCWBWIPRCHGHX-UHFFFAOYSA-N
XLogP2.09
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide?
The IUPAC name of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide (CID 14962263) is N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide is CCC(=O)Nc1nc(CN=C=S)cs1.
What is the InChIKey of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide?
The InChIKey is ITCWBWIPRCHGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-2-7(12)11-8-10-6(4-14-8)3-9-5-13/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide?
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide has a molecular weight of 227.31 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 14962263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).