N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide

C17H26N2O2S — CID 4634965

IUPACN-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1cccc(C)c1
InChIInChI=1S/C17H26N2O2S/c1-3-4-5-6-7-11-18-17(22)19-16(20)13-21-15-10-8-9-14(2)12-15/h8-10,12H,3-7,11,13H2,1-2H3,(H2,18,19,20,22)
InChIKeyPPKMIOBCUNFTFD-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.33
Rot. Bonds9

About N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide

N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide (PubChem CID 4634965) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
PubChem CID4634965
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
SMILESCCCCCCCNC(=S)NC(=O)COc1cccc(C)c1
InChIInChI=1S/C17H26N2O2S/c1-3-4-5-6-7-11-18-17(22)19-16(20)13-21-15-10-8-9-14(2)12-15/h8-10,12H,3-7,11,13H2,1-2H3,(H2,18,19,20,22)
InChIKeyPPKMIOBCUNFTFD-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-hexadecyl-2-(3-methylphenoxy)acetamide
CID 3324097
N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634200
2-(3-methylphenoxy)-N-(2-phenylethylcarbamothioyl)acetamide
CID 4659062
1-[[2-(3-bromophenoxy)acetyl]amino]-3-pentylthiourea
CID 9220400
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4635152
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-(heptylcarbamothioyl)-2-(4-nitrophenoxy)acetamide
CID 3354730
2-(3-chlorophenoxy)-N-hexylacetamide
CID 19168602
N-(3-hexoxyphenyl)-2-(3-methylphenoxy)acetamide
CID 17094750
2-(3-methoxyphenoxy)-N-pentylacetamide
CID 19204008
2-(4-bromophenoxy)-N-[[[2-(3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4508285
1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236

Frequently Asked Questions

What is the IUPAC name of N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide?
The IUPAC name of N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide (CID 4634965) is N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide.
What is the SMILES notation for N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide?
The canonical SMILES for N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide is CCCCCCCNC(=S)NC(=O)COc1cccc(C)c1.
What is the InChIKey of N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide?
The InChIKey is PPKMIOBCUNFTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-3-4-5-6-7-11-18-17(22)19-16(20)13-21-15-10-8-9-14(2)12-15/h8-10,12H,3-7,11,13H2,1-2H3,(H2,18,19,20,22).
What are the key properties of N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide?
N-(heptylcarbamothioyl)-2-(3-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-(3-methylphenoxy)acetamide is sourced from PubChem (CID 4634965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).