N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide

C11H11N3O2S — CID 107232610

IUPACN-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)c1cnsn1
InChIInChI=1S/C11H11N3O2S/c15-7-9-3-1-8(2-4-9)5-12-11(16)10-6-13-17-14-10/h1-4,6,15H,5,7H2,(H,12,16)
InChIKeyQBAUQIOUPVVYFF-UHFFFAOYSA-N
MW249.30 g/mol
LogP0.96
Rot. Bonds4

About N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide

N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 107232610) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID107232610
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC NameN-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(NCc1ccc(CO)cc1)c1cnsn1
InChIInChI=1S/C11H11N3O2S/c15-7-9-3-1-8(2-4-9)5-12-11(16)10-6-13-17-14-10/h1-4,6,15H,5,7H2,(H,12,16)
InChIKeyQBAUQIOUPVVYFF-UHFFFAOYSA-N
XLogP0.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(hydroxymethyl)phenyl]-1,2,5-thiadiazole-3-carboxamide
CID 64794845
5-chloro-N-[[4-(hydroxymethyl)phenyl]methyl]pyridine-2-carboxamide
CID 107231717
N-(2-chloroprop-2-enyl)-1,2,5-thiadiazole-3-carboxamide
CID 115636693
N-[(3-methoxy-4-propoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide
CID 87040686
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
N-[(2-phenylmethoxyphenyl)methyl]-1,2,5-thiadiazole-3-carboxamide
CID 87040886
N-(4-ethylphenyl)-1,2,5-thiadiazole-3-carboxamide
CID 7213179
4-(aminomethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107229542
4-(chloromethyl)-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
CID 107230293
N-(3-methyl-2-oxobutyl)-1,2,5-thiadiazole-3-carboxamide
CID 91648581
N-[[4-(hydroxymethyl)phenyl]methyl]quinoline-2-carboxamide
CID 68840052
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1,2,5-thiadiazole-3-carboxamide
CID 112699813

Frequently Asked Questions

What is the IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide (CID 107232610) is N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide is O=C(NCc1ccc(CO)cc1)c1cnsn1.
What is the InChIKey of N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is QBAUQIOUPVVYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c15-7-9-3-1-8(2-4-9)5-12-11(16)10-6-13-17-14-10/h1-4,6,15H,5,7H2,(H,12,16).
What are the key properties of N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide?
N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 249.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(hydroxymethyl)phenyl]methyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 107232610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).