N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

C22H27N3O3S — CID 4949252

IUPACN-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-23-21(27)18-7-5-6-8-19(18)24-22(29)25-20(26)16-9-11-17(12-10-16)28-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyQTWJREULJLVCFZ-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.99
Rot. Bonds8

About N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide

N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 4949252) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID4949252
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1
InChIInChI=1S/C22H27N3O3S/c1-4-23-21(27)18-7-5-6-8-19(18)24-22(29)25-20(26)16-9-11-17(12-10-16)28-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26,29)
InChIKeyQTWJREULJLVCFZ-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
2-[(4-butoxybenzoyl)carbamothioylamino]-N-butylbenzamide
CID 17149493
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
2-[(4-pentoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4935900
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
2-[(4-heptoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4951008
N-ethyl-2-[(4-phenylbenzoyl)carbamothioylamino]benzamide
CID 4949530
2-[(4-hexoxybenzoyl)carbamothioylamino]-N-(2-hydroxyethyl)benzamide
CID 17351308
N-(2-hydroxyethyl)-2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17351324
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17148503

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide (CID 4949252) is N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is CCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccc(OCCC(C)C)cc1.
What is the InChIKey of N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is QTWJREULJLVCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-23-21(27)18-7-5-6-8-19(18)24-22(29)25-20(26)16-9-11-17(12-10-16)28-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide?
N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 413.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 4949252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).