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

C18H19N3O3S — CID 4504681

IUPACN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O3S/c1-12-8-13(2)10-15(9-12)24-11-16(22)20-21-18(25)19-17(23)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyKKDQMPBZPGFFSQ-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.02
Rot. Bonds4

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

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4504681) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4504681
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC NameN-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2)c1
InChIInChI=1S/C18H19N3O3S/c1-12-8-13(2)10-15(9-12)24-11-16(22)20-21-18(25)19-17(23)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,23,25)
InChIKeyKKDQMPBZPGFFSQ-UHFFFAOYSA-N
XLogP2.02
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
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
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[4-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 17235341
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4529406
N'-[2-(3,5-dimethylphenoxy)acetyl]-4-phenylmethoxybenzohydrazide
CID 4933087
methyl 3-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175818
N-[3-[[2-(3,5-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1316241
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4504681) is N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide is Cc1cc(C)cc(OCC(=O)NNC(=S)NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is KKDQMPBZPGFFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-12-8-13(2)10-15(9-12)24-11-16(22)20-21-18(25)19-17(23)14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,20,22)(H2,19,21,23,25).
What are the key properties of N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide?
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 357.44 g/mol, XLogP of 2.02, 4 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]benzamide is sourced from PubChem (CID 4504681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).