N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide

C14H16N4O2S — CID 88690793

IUPACN-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide
SMILESCOCc1ccc(C(=O)NC(C(N)=S)c2ccn[nH]2)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-8-9-2-4-10(5-3-9)14(19)17-12(13(15)21)11-6-7-16-18-11/h2-7,12H,8H2,1H3,(H2,15,21)(H,16,18)(H,17,19)
InChIKeyUKLMRAJHUFMWMF-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.31
Rot. Bonds6

About N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide

N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide (PubChem CID 88690793) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide
PubChem CID88690793
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC NameN-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide
SMILESCOCc1ccc(C(=O)NC(C(N)=S)c2ccn[nH]2)cc1
InChIInChI=1S/C14H16N4O2S/c1-20-8-9-2-4-10(5-3-9)14(19)17-12(13(15)21)11-6-7-16-18-11/h2-7,12H,8H2,1H3,(H2,15,21)(H,16,18)(H,17,19)
InChIKeyUKLMRAJHUFMWMF-UHFFFAOYSA-N
XLogP1.31
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.31
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-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide?
The IUPAC name of N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide (CID 88690793) is N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide.
What is the SMILES notation for N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide?
The canonical SMILES for N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide is COCc1ccc(C(=O)NC(C(N)=S)c2ccn[nH]2)cc1.
What is the InChIKey of N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide?
The InChIKey is UKLMRAJHUFMWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S/c1-20-8-9-2-4-10(5-3-9)14(19)17-12(13(15)21)11-6-7-16-18-11/h2-7,12H,8H2,1H3,(H2,15,21)(H,16,18)(H,17,19).
What are the key properties of N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide?
N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide has a molecular weight of 304.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(1H-pyrazol-5-yl)-2-sulfanylideneethyl]-4-(methoxymethyl)benzamide is sourced from PubChem (CID 88690793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).