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

C23H29N3O4S — CID 4947294

IUPACN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C23H29N3O4S/c1-4-5-8-13-29-20-10-7-6-9-18(20)22(28)24-23(31)26-25-21(27)15-30-19-12-11-16(2)14-17(19)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyQOUWQAVFDMFFHV-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.59
Rot. Bonds9

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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide (PubChem CID 4947294) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
PubChem CID4947294
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C
InChIInChI=1S/C23H29N3O4S/c1-4-5-8-13-29-20-10-7-6-9-18(20)22(28)24-23(31)26-25-21(27)15-30-19-12-11-16(2)14-17(19)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyQOUWQAVFDMFFHV-UHFFFAOYSA-N
XLogP3.59
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.59
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

2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
5-bromo-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343784
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
N-[[[2-(2-bromo-4-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356195
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949293
N'-[2-(2,4-dimethylphenoxy)acetyl]-2-(2-ethoxyethoxy)benzohydrazide
CID 17122823
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide (CID 4947294) is N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)COc1ccc(C)cc1C.
What is the InChIKey of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is QOUWQAVFDMFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-4-5-8-13-29-20-10-7-6-9-18(20)22(28)24-23(31)26-25-21(27)15-30-19-12-11-16(2)14-17(19)3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide?
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 443.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-pentoxybenzamide is sourced from PubChem (CID 4947294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).