N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C24H23N3O4S — CID 4955383

IUPACN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O4S/c1-17-7-5-8-18(15-17)23(29)26-27-24(32)25-22(28)19-9-6-12-21(16-19)31-14-13-30-20-10-3-2-4-11-20/h2-12,15-16H,13-14H2,1H3,(H,26,29)(H2,25,27,28,32)
InChIKeyCGCKDFZABBMNJX-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.40
Rot. Bonds7

About N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955383) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955383
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1
InChIInChI=1S/C24H23N3O4S/c1-17-7-5-8-18(15-17)23(29)26-27-24(32)25-22(28)19-9-6-12-21(16-19)31-14-13-30-20-10-3-2-4-11-20/h2-12,15-16H,13-14H2,1H3,(H,26,29)(H2,25,27,28,32)
InChIKeyCGCKDFZABBMNJX-UHFFFAOYSA-N
XLogP3.40
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.40
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-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142815
N'-[2-(3-methylphenoxy)acetyl]-3-(2-phenoxyethoxy)benzohydrazide
CID 4955104
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421

Frequently Asked Questions

What is the IUPAC name of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955383) is N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)c1.
What is the InChIKey of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is CGCKDFZABBMNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-17-7-5-8-18(15-17)23(29)26-27-24(32)25-22(28)19-9-6-12-21(16-19)31-14-13-30-20-10-3-2-4-11-20/h2-12,15-16H,13-14H2,1H3,(H,26,29)(H2,25,27,28,32).
What are the key properties of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 449.53 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).