N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide

C17H26N6OS — CID 9280989

IUPACN-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
SMILESCc1ccc(-n2nnn(CN(C)CC(=O)NC(C)(C)C)c2=S)c(C)c1
InChIInChI=1S/C17H26N6OS/c1-12-7-8-14(13(2)9-12)23-16(25)22(19-20-23)11-21(6)10-15(24)18-17(3,4)5/h7-9H,10-11H2,1-6H3,(H,18,24)
InChIKeyKITGOXFAGWKKDX-UHFFFAOYSA-N
MW362.50 g/mol
LogP2.22
Rot. Bonds5

About N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide

N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide (PubChem CID 9280989) has the molecular formula C17H26N6OS and a molecular weight of 362.50 g/mol. Its IUPAC name is N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
PubChem CID9280989
Molecular FormulaC17H26N6OS
Molecular Weight362.50 g/mol
Exact Mass362.19
IUPAC NameN-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
SMILESCc1ccc(-n2nnn(CN(C)CC(=O)NC(C)(C)C)c2=S)c(C)c1
InChIInChI=1S/C17H26N6OS/c1-12-7-8-14(13(2)9-12)23-16(25)22(19-20-23)11-21(6)10-15(24)18-17(3,4)5/h7-9H,10-11H2,1-6H3,(H,18,24)
InChIKeyKITGOXFAGWKKDX-UHFFFAOYSA-N
XLogP2.22
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8756798
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9317608
2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 9244153
N-cyclopropyl-2-[4-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9282031
1-(2,4-dimethylphenyl)-4-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]tetrazole-5-thione
CID 9284976
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9323255
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 34162909
N-tert-butyl-2-[(2,4-dimethylphenyl)carbamoyl-methylamino]acetamide
CID 86986380
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281152
N-tert-butyl-2-[4-[[4-(2,3-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9245380

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide (CID 9280989) is N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide is Cc1ccc(-n2nnn(CN(C)CC(=O)NC(C)(C)C)c2=S)c(C)c1.
What is the InChIKey of N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide?
The InChIKey is KITGOXFAGWKKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6OS/c1-12-7-8-14(13(2)9-12)23-16(25)22(19-20-23)11-21(6)10-15(24)18-17(3,4)5/h7-9H,10-11H2,1-6H3,(H,18,24).
What are the key properties of N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide?
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide has a molecular weight of 362.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 9280989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).