2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

C23H29N3O3S — CID 4934165

IUPAC2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-9-16-29-18-14-12-17(13-15-18)21(27)25-23(30)24-20-11-8-7-10-19(20)22(28)26(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,24,25,27,30)
InChIKeyHFPZBZHKUYMJEB-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.47
Rot. Bonds9

About 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide

2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 4934165) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
PubChem CID4934165
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1
InChIInChI=1S/C23H29N3O3S/c1-4-5-6-9-16-29-18-14-12-17(13-15-18)21(27)25-23(30)24-20-11-8-7-10-19(20)22(28)26(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,24,25,27,30)
InChIKeyHFPZBZHKUYMJEB-UHFFFAOYSA-N
XLogP4.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
2-[(4-butoxybenzoyl)amino]-N,N-dimethylbenzamide
CID 4936280
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N,N-dimethyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 4937584
N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide (CID 4934165) is 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is CCCCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)C)cc1.
What is the InChIKey of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is HFPZBZHKUYMJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-4-5-6-9-16-29-18-14-12-17(13-15-18)21(27)25-23(30)24-20-11-8-7-10-19(20)22(28)26(2)3/h7-8,10-15H,4-6,9,16H2,1-3H3,(H2,24,25,27,30).
What are the key properties of 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide?
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 4934165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).