N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide

C26H27N3O3S — CID 17251830

IUPACN-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-4-18(3)32-22-15-9-19(10-16-22)24(30)29-26(33)28-21-13-11-20(12-14-21)27-25(31)23-8-6-5-7-17(23)2/h5-16,18H,4H2,1-3H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLSVGLGYVSAXROB-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.55
Rot. Bonds7

About N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide

N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide (PubChem CID 17251830) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
PubChem CID17251830
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3C)cc2)cc1
InChIInChI=1S/C26H27N3O3S/c1-4-18(3)32-22-15-9-19(10-16-22)24(30)29-26(33)28-21-13-11-20(12-14-21)27-25(31)23-8-6-5-7-17(23)2/h5-16,18H,4H2,1-3H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLSVGLGYVSAXROB-UHFFFAOYSA-N
XLogP5.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.55
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-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
N-[4-[(4-bromobenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 54791811
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
N-butan-2-yl-2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 17151430

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide (CID 17251830) is N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3C)cc2)cc1.
What is the InChIKey of N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
The InChIKey is LSVGLGYVSAXROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-4-18(3)32-22-15-9-19(10-16-22)24(30)29-26(33)28-21-13-11-20(12-14-21)27-25(31)23-8-6-5-7-17(23)2/h5-16,18H,4H2,1-3H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide?
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide has a molecular weight of 461.59 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide is sourced from PubChem (CID 17251830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).