N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide

C22H27N3O3S — CID 4930950

IUPACN-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-8-15-28-18-13-11-17(12-14-18)20(26)24-25-22(29)23-21(27)19-10-7-6-9-16(19)2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeyFPWMMSPBNNKJCI-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.90
Rot. Bonds8

About N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide

N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide (PubChem CID 4930950) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
PubChem CID4930950
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2C)cc1
InChIInChI=1S/C22H27N3O3S/c1-3-4-5-8-15-28-18-13-11-17(12-14-18)20(26)24-25-22(29)23-21(27)19-10-7-6-9-16(19)2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,26)(H2,23,25,27,29)
InChIKeyFPWMMSPBNNKJCI-UHFFFAOYSA-N
XLogP3.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.90
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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[4-[[(4-hexoxybenzoyl)amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4933795
4-heptoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4951042
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951104
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
N-[4-[[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]carbamoyl]phenyl]-2-methylbenzamide
CID 17353928
4-heptoxy-N-[[(2-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 4951043
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771

Frequently Asked Questions

What is the IUPAC name of N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide (CID 4930950) is N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide is CCCCCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2C)cc1.
What is the InChIKey of N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide?
The InChIKey is FPWMMSPBNNKJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-3-4-5-8-15-28-18-13-11-17(12-14-18)20(26)24-25-22(29)23-21(27)19-10-7-6-9-16(19)2/h6-7,9-14H,3-5,8,15H2,1-2H3,(H,24,26)(H2,23,25,27,29).
What are the key properties of N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide?
N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-hexoxybenzoyl)amino]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 4930950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).