N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid

C21H26N6O3S — CID 161247333

IUPACN,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)CC.O=C(O)c1ccccc1C(=O)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C15H11N5O3S.C6H15N/c21-13(11-6-1-2-7-12(11)14(22)23)16-9-4-3-5-10(8-9)20-15(24)17-18-19-20;1-4-7(5-2)6-3/h1-8H,(H,16,21)(H,22,23)(H,17,19,24);4-6H2,1-3H3
InChIKeyVAURKTLQXCXTON-UHFFFAOYSA-N
MW442.55 g/mol
LogP3.62
Rot. Bonds7

About N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid

N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid (PubChem CID 161247333) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
PubChem CID161247333
Molecular FormulaC21H26N6O3S
Molecular Weight442.55 g/mol
Exact Mass442.18
IUPAC NameN,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid
SMILESCCN(CC)CC.O=C(O)c1ccccc1C(=O)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C15H11N5O3S.C6H15N/c21-13(11-6-1-2-7-12(11)14(22)23)16-9-4-3-5-10(8-9)20-15(24)17-18-19-20;1-4-7(5-2)6-3/h1-8H,(H,16,21)(H,22,23)(H,17,19,24);4-6H2,1-3H3
InChIKeyVAURKTLQXCXTON-UHFFFAOYSA-N
XLogP3.62
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]urea
CID 22943071
2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
CID 54488391
1-phenyl-2H-tetrazole-5-thione
CID 161213940
2-[(3-ethylphenyl)carbamoyl]benzoic acid;propan-2-one
CID 123349577
2-[2-[1-[tert-butyl(dimethyl)silyl]oxy-3,3,3-trifluoroprop-1-enyl]-N-methyl-4-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]anilino]acetic acid
CID 72520185
1-[3-[2-[amino(methyl)amino]ethoxymethylamino]phenyl]-2H-tetrazole-5-thione
CID 58944418
2-[(3-ethoxyphenyl)carbamoyl]benzoic acid
CID 17098079
2-[[3-(ethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17230631
N-(2-methylsulfanylethyl)-3-(5-sulfanylidene-2H-tetrazol-1-yl)benzamide
CID 59814910
2-[[3-(3-oxobutanoylamino)phenyl]carbamoyl]benzoic acid
CID 139947577
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]benzamide
CID 18717027

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid (CID 161247333) is N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid is CCN(CC)CC.O=C(O)c1ccccc1C(=O)Nc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid?
The InChIKey is VAURKTLQXCXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O3S.C6H15N/c21-13(11-6-1-2-7-12(11)14(22)23)16-9-4-3-5-10(8-9)20-15(24)17-18-19-20;1-4-7(5-2)6-3/h1-8H,(H,16,21)(H,22,23)(H,17,19,24);4-6H2,1-3H3.
What are the key properties of N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid?
N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid has a molecular weight of 442.55 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;2-[[3-(5-sulfanylidene-2H-tetrazol-1-yl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 161247333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).