N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide

C25H24ClN3O3S — CID 2936426

IUPACN-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-3-16(2)32-22-12-10-17(11-13-22)23(30)29-25(33)28-21-9-5-8-20(15-21)27-24(31)18-6-4-7-19(26)14-18/h4-16H,3H2,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLVCSHXAHNQPGGK-UHFFFAOYSA-N
MW482.01 g/mol
LogP5.90
Rot. Bonds7

About N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide

N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide (PubChem CID 2936426) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
PubChem CID2936426
Molecular FormulaC25H24ClN3O3S
Molecular Weight482.01 g/mol
Exact Mass481.12
IUPAC NameN-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1
InChIInChI=1S/C25H24ClN3O3S/c1-3-16(2)32-22-12-10-17(11-13-22)23(30)29-25(33)28-21-9-5-8-20(15-21)27-24(31)18-6-4-7-19(26)14-18/h4-16H,3H2,1-2H3,(H,27,31)(H2,28,29,30,33)
InChIKeyLVCSHXAHNQPGGK-UHFFFAOYSA-N
XLogP5.90
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.90
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-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43878312
3-butan-2-yloxy-N-(3-chlorophenyl)benzamide
CID 17149674
3-chloro-N-[4-[(4-ethoxybenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629279
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
CID 17141586
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide?
The IUPAC name of N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide (CID 2936426) is N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide.
What is the SMILES notation for N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide?
The canonical SMILES for N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1.
What is the InChIKey of N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide?
The InChIKey is LVCSHXAHNQPGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-3-16(2)32-22-12-10-17(11-13-22)23(30)29-25(33)28-21-9-5-8-20(15-21)27-24(31)18-6-4-7-19(26)14-18/h4-16H,3H2,1-2H3,(H,27,31)(H2,28,29,30,33).
What are the key properties of N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide?
N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-3-chlorobenzamide is sourced from PubChem (CID 2936426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).