N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide

C17H26N2O2S — CID 4634200

IUPACN-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1ccc(C)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-4-5-6-7-12-18-17(22)19-16(20)13-21-15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H2,18,19,20,22)
InChIKeyJPORDTQVBOFKIU-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.33
Rot. Bonds9

About N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide

N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide (PubChem CID 4634200) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
PubChem CID4634200
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1ccc(C)cc1
InChIInChI=1S/C17H26N2O2S/c1-3-4-5-6-7-12-18-17(22)19-16(20)13-21-15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H2,18,19,20,22)
InChIKeyJPORDTQVBOFKIU-UHFFFAOYSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
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

N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
2-(4-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659061
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188192
N-(butylcarbamoyl)-2-(4-ethoxyphenoxy)acetamide
CID 9353681
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
N-(diethylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634190
N-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097

Frequently Asked Questions

What is the IUPAC name of N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide (CID 4634200) is N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide is CCCCCCCNC(=S)NC(=O)COc1ccc(C)cc1.
What is the InChIKey of N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide?
The InChIKey is JPORDTQVBOFKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-4-5-6-7-12-18-17(22)19-16(20)13-21-15-10-8-14(2)9-11-15/h8-11H,3-7,12-13H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide?
N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide has a molecular weight of 322.47 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 4634200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).