N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide

C22H27N3O3S — CID 17187764

IUPACN-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C22H27N3O3S/c1-4-8-20(26)23-17-10-7-11-18(14-17)24-22(29)25-21(27)16-9-6-12-19(13-16)28-15(3)5-2/h6-7,9-15H,4-5,8H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyIIXBVVQUNQRWGS-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.73
Rot. Bonds8

About N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide

N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide (PubChem CID 17187764) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
PubChem CID17187764
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1
InChIInChI=1S/C22H27N3O3S/c1-4-8-20(26)23-17-10-7-11-18(14-17)24-22(29)25-21(27)16-9-6-12-19(13-16)28-15(3)5-2/h6-7,9-15H,4-5,8H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyIIXBVVQUNQRWGS-UHFFFAOYSA-N
XLogP4.73
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 ≤ 54.73
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

3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 26161976
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
3-butan-2-yloxy-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 43912172
N-[3-(butanoylamino)phenyl]-4-butan-2-yloxybenzamide
CID 17187670
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
3-[(2S)-butan-2-yl]oxy-N-[3-(propanoylamino)phenyl]benzamide
CID 40976698

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide (CID 17187764) is N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OC(C)CC)c2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide?
The InChIKey is IIXBVVQUNQRWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-8-20(26)23-17-10-7-11-18(14-17)24-22(29)25-21(27)16-9-6-12-19(13-16)28-15(3)5-2/h6-7,9-15H,4-5,8H2,1-3H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide?
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide has a molecular weight of 413.54 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide is sourced from PubChem (CID 17187764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).