N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide

C25H33N3O4S — CID 17344054

IUPACN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)cc1
InChIInChI=1S/C25H33N3O4S/c1-4-5-6-7-8-16-31-21-14-12-20(13-15-21)24(30)26-25(33)28-27-23(29)17-32-22-11-9-10-18(2)19(22)3/h9-15H,4-8,16-17H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyXIIHCTLEVYMIKE-UHFFFAOYSA-N
MW471.62 g/mol
LogP4.37
Rot. Bonds11

About N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide

N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide (PubChem CID 17344054) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
PubChem CID17344054
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)cc1
InChIInChI=1S/C25H33N3O4S/c1-4-5-6-7-8-16-31-21-14-12-20(13-15-21)24(30)26-25(33)28-27-23(29)17-32-22-11-9-10-18(2)19(22)3/h9-15H,4-8,16-17H2,1-3H3,(H,27,29)(H2,26,28,30,33)
InChIKeyXIIHCTLEVYMIKE-UHFFFAOYSA-N
XLogP4.37
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17344044
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934583
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 17344063
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
CID 4930950

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide?
The IUPAC name of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide (CID 17344054) is N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide.
What is the SMILES notation for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide?
The canonical SMILES for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2cccc(C)c2C)cc1.
What is the InChIKey of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide?
The InChIKey is XIIHCTLEVYMIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-4-5-6-7-8-16-31-21-14-12-20(13-15-21)24(30)26-25(33)28-27-23(29)17-32-22-11-9-10-18(2)19(22)3/h9-15H,4-8,16-17H2,1-3H3,(H,27,29)(H2,26,28,30,33).
What are the key properties of N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide?
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide has a molecular weight of 471.62 g/mol, XLogP of 4.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide is sourced from PubChem (CID 17344054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).