2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide

C23H29N3O3S — CID 17149493

IUPAC2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C23H29N3O3S/c1-3-5-15-24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H2,25,26,27,30)
InChIKeyPURMWEQDFKIREZ-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.52
Rot. Bonds10

About 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide

2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide (PubChem CID 17149493) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide.

Molecular Properties

Compound Name2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
PubChem CID17149493
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCCC)cc1
InChIInChI=1S/C23H29N3O3S/c1-3-5-15-24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H2,25,26,27,30)
InChIKeyPURMWEQDFKIREZ-UHFFFAOYSA-N
XLogP4.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.52
H-Bond Donors ≤ 53
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

2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
N-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 17149440
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
2-[(4-hexoxybenzoyl)carbamothioylamino]-N,N-dimethylbenzamide
CID 4934165
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
methyl 4-[[2-(3-methoxypropylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178653
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide?
The IUPAC name of 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide (CID 17149493) is 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide.
What is the SMILES notation for 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide?
The canonical SMILES for 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide is CCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCCC)cc1.
What is the InChIKey of 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide?
The InChIKey is PURMWEQDFKIREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-5-15-24-22(28)19-9-7-8-10-20(19)25-23(30)26-21(27)17-11-13-18(14-12-17)29-16-6-4-2/h7-14H,3-6,15-16H2,1-2H3,(H,24,28)(H2,25,26,27,30).
What are the key properties of 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide?
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide has a molecular weight of 427.57 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide is sourced from PubChem (CID 17149493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).