N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

C19H17N3O3S — CID 17444648

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-21(11-13-7-8-16-17(9-13)25-12-24-16)18(23)15-10-20-19(26)22(15)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,26)
InChIKeyUUKVMJAAODWOLZ-UHFFFAOYSA-N
MW367.43 g/mol
LogP3.54
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 17444648) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID17444648
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)c1c[nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C19H17N3O3S/c1-21(11-13-7-8-16-17(9-13)25-12-24-16)18(23)15-10-20-19(26)22(15)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,26)
InChIKeyUUKVMJAAODWOLZ-UHFFFAOYSA-N
XLogP3.54
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethylpyridine-2-carboxamide
CID 32773709
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CID 26444163
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1H-pyrrole-2-carboxamide
CID 61118099
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 24548625
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-N-methylbenzamide
CID 46653258
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18114880
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 56810492
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethoxy-N-methylbenzamide
CID 110753656
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
3-N-(1,3-benzodioxol-5-ylmethyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 35710064

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 17444648) is N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)c1c[nH]c(=S)n1-c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is UUKVMJAAODWOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-21(11-13-7-8-16-17(9-13)25-12-24-16)18(23)15-10-20-19(26)22(15)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,20,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 367.43 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 17444648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).