3-carbamothioyl-N-octylbenzamide

C16H24N2OS — CID 115568179

IUPAC3-carbamothioyl-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-11-18-16(19)14-10-8-9-13(12-14)15(17)20/h8-10,12H,2-7,11H2,1H3,(H2,17,20)(H,18,19)
InChIKeyJIZKOSJCSBYFSQ-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.41
Rot. Bonds9

About 3-carbamothioyl-N-octylbenzamide

3-carbamothioyl-N-octylbenzamide (PubChem CID 115568179) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 3-carbamothioyl-N-octylbenzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-octylbenzamide
PubChem CID115568179
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name3-carbamothioyl-N-octylbenzamide
SMILESCCCCCCCCNC(=O)c1cccc(C(N)=S)c1
InChIInChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-11-18-16(19)14-10-8-9-13(12-14)15(17)20/h8-10,12H,2-7,11H2,1H3,(H2,17,20)(H,18,19)
InChIKeyJIZKOSJCSBYFSQ-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
3-amino-N-hexadecylbenzamide;hydrochloride
CID 45049404
3-hydroxy-N-octylbenzamide
CID 115568584
3-bromo-N-dodecylbenzamide
CID 603918
3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
CID 107032454
3-N-[2-(dimethylamino)ethyl]-1-N-pentylbenzene-1,3-dicarboxamide
CID 109053176
3-methoxy-N-tridecylbenzamide
CID 139819898
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
1-N,3-N-bis[2-[ethyl(octyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952425
3-carbamothioyl-N-[2-(methanesulfonamido)ethyl]benzamide
CID 43546221
1-N,3-N-bis[2-[ethyl(hexadecyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139952505

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-octylbenzamide?
The IUPAC name of 3-carbamothioyl-N-octylbenzamide (CID 115568179) is 3-carbamothioyl-N-octylbenzamide.
What is the SMILES notation for 3-carbamothioyl-N-octylbenzamide?
The canonical SMILES for 3-carbamothioyl-N-octylbenzamide is CCCCCCCCNC(=O)c1cccc(C(N)=S)c1.
What is the InChIKey of 3-carbamothioyl-N-octylbenzamide?
The InChIKey is JIZKOSJCSBYFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-2-3-4-5-6-7-11-18-16(19)14-10-8-9-13(12-14)15(17)20/h8-10,12H,2-7,11H2,1H3,(H2,17,20)(H,18,19).
What are the key properties of 3-carbamothioyl-N-octylbenzamide?
3-carbamothioyl-N-octylbenzamide has a molecular weight of 292.45 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-octylbenzamide is sourced from PubChem (CID 115568179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).