N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide

C14H18N6O3S — CID 36732398

IUPACN-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCC(C)Cn1nnnc1SCC(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N6O3S/c1-10(2)8-19-14(15-16-17-19)24-9-13(21)18(3)11-4-6-12(7-5-11)20(22)23/h4-7,10H,8-9H2,1-3H3
InChIKeySBYBENISOOUNSU-UHFFFAOYSA-N
MW350.40 g/mol
LogP1.99
Rot. Bonds7

About N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide

N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide (PubChem CID 36732398) has the molecular formula C14H18N6O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
PubChem CID36732398
Molecular FormulaC14H18N6O3S
Molecular Weight350.40 g/mol
Exact Mass350.12
IUPAC NameN-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide
SMILESCC(C)Cn1nnnc1SCC(=O)N(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N6O3S/c1-10(2)8-19-14(15-16-17-19)24-9-13(21)18(3)11-4-6-12(7-5-11)20(22)23/h4-7,10H,8-9H2,1-3H3
InChIKeySBYBENISOOUNSU-UHFFFAOYSA-N
XLogP1.99
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(4-nitrophenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylacetamide
CID 36636214
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N,N-bis(2-cyanoethyl)-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 36795284
N-methyl-N-(4-nitrophenyl)-2-phthalazin-1-ylsulfanylacetamide
CID 51112968
N-methyl-2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 41162957
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 42334485
N-(4-aminophenyl)-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 43376991
3-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 46632859
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanylacetamide
CID 55462827
2-[4-methyl-2-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-5-yl]acetamide
CID 46683652
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-methyl-N-(4-nitrophenyl)acetamide
CID 24652117
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methyl-N-(4-nitrophenyl)acetamide
CID 24566147

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The IUPAC name of N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide (CID 36732398) is N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The canonical SMILES for N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide is CC(C)Cn1nnnc1SCC(=O)N(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
The InChIKey is SBYBENISOOUNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3S/c1-10(2)8-19-14(15-16-17-19)24-9-13(21)18(3)11-4-6-12(7-5-11)20(22)23/h4-7,10H,8-9H2,1-3H3.
What are the key properties of N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide?
N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide has a molecular weight of 350.40 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[1-(2-methylpropyl)tetrazol-5-yl]sulfanyl-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 36732398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).