3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

C22H27N3O3S — CID 17197776

IUPAC3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-15(4)28-19-11-9-16(10-12-19)20(26)25-22(29)24-18-8-6-7-17(13-18)21(27)23-14(2)3/h6-15H,5H2,1-4H3,(H,23,27)(H2,24,25,26,29)
InChIKeyVZLWIUHYVQEBEM-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.13
Rot. Bonds7

About 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide

3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 17197776) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID17197776
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1
InChIInChI=1S/C22H27N3O3S/c1-5-15(4)28-19-11-9-16(10-12-19)20(26)25-22(29)24-18-8-6-7-17(13-18)21(27)23-14(2)3/h6-15H,5H2,1-4H3,(H,23,27)(H2,24,25,26,29)
InChIKeyVZLWIUHYVQEBEM-UHFFFAOYSA-N
XLogP4.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.13
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

4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
CID 2936426
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-[(3-ethoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197743
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide (CID 17197776) is 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)NC(C)C)c2)cc1.
What is the InChIKey of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is VZLWIUHYVQEBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-5-15(4)28-19-11-9-16(10-12-19)20(26)25-22(29)24-18-8-6-7-17(13-18)21(27)23-14(2)3/h6-15H,5H2,1-4H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide?
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 17197776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).