N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide

C19H29N3O3S — CID 4959024

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C19H29N3O3S/c1-4-5-6-7-8-9-17(23)20-19(26)22-21-18(24)13-25-16-11-14(2)10-15(3)12-16/h10-12H,4-9,13H2,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyYDGZIEKYRWZVPG-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.06
Rot. Bonds9

About N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide (PubChem CID 4959024) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
PubChem CID4959024
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C19H29N3O3S/c1-4-5-6-7-8-9-17(23)20-19(26)22-21-18(24)13-25-16-11-14(2)10-15(3)12-16/h10-12H,4-9,13H2,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyYDGZIEKYRWZVPG-UHFFFAOYSA-N
XLogP3.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
N-[(hexanoylamino)carbamothioyl]pentanamide
CID 4955659
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4504681
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959020
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-phenylprop-2-enamide
CID 4034087
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
(E)-N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6132229
1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8654744

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide (CID 4959024) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)NNC(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide?
The InChIKey is YDGZIEKYRWZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-4-5-6-7-8-9-17(23)20-19(26)22-21-18(24)13-25-16-11-14(2)10-15(3)12-16/h10-12H,4-9,13H2,1-3H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide has a molecular weight of 379.53 g/mol, XLogP of 3.06, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide is sourced from PubChem (CID 4959024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).