N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

C18H28N2O2S — CID 54784218

IUPACN-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N(C)C)c1
InChIInChI=1S/C18H28N2O2S/c1-13-8-9-14(2)15(12-13)22-11-7-10-18(3,4)16(21)19-17(23)20(5)6/h8-9,12H,7,10-11H2,1-6H3,(H,19,21,23)
InChIKeySNTFABZWCZIANU-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.45
Rot. Bonds6

About N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide

N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (PubChem CID 54784218) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.

Molecular Properties

Compound NameN-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
PubChem CID54784218
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N(C)C)c1
InChIInChI=1S/C18H28N2O2S/c1-13-8-9-14(2)15(12-13)22-11-7-10-18(3,4)16(21)19-17(23)20(5)6/h8-9,12H,7,10-11H2,1-6H3,(H,19,21,23)
InChIKeySNTFABZWCZIANU-UHFFFAOYSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(pyrrolidine-1-carbothioyl)pentanamide
CID 54783992
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-methylphenyl)carbamothioyl]pentanamide
CID 54783990
N-[(4-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784140
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
N-[(3-acetamidophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784259
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 54784247
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
N-[(4-anilinophenyl)carbamothioyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784018
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)carbamothioyl]pentanamide
CID 54784338
N-[2-(diethylamino)ethyl]-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783817

Frequently Asked Questions

What is the IUPAC name of N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The IUPAC name of N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide (CID 54784218) is N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide.
What is the SMILES notation for N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The canonical SMILES for N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is Cc1ccc(C)c(OCCCC(C)(C)C(=O)NC(=S)N(C)C)c1.
What is the InChIKey of N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
The InChIKey is SNTFABZWCZIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-13-8-9-14(2)15(12-13)22-11-7-10-18(3,4)16(21)19-17(23)20(5)6/h8-9,12H,7,10-11H2,1-6H3,(H,19,21,23).
What are the key properties of N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide?
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide has a molecular weight of 336.50 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide is sourced from PubChem (CID 54784218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).