2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide

C25H25N3O3S — CID 17150000

IUPAC2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-17(2)31-20-13-9-10-18(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-19-11-5-4-6-12-19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyXOHJGBUNRLWCTA-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.24
Rot. Bonds7

About 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide (PubChem CID 17150000) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
PubChem CID17150000
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIInChI=1S/C25H25N3O3S/c1-3-17(2)31-20-13-9-10-18(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-19-11-5-4-6-12-19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32)
InChIKeyXOHJGBUNRLWCTA-UHFFFAOYSA-N
XLogP5.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.24
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

2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5172284
N-benzyl-2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 17150096
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
2-[(3-butan-2-yloxybenzoyl)amino]-N-(4-ethoxyphenyl)benzamide
CID 17149792
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide?
The IUPAC name of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide (CID 17150000) is 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide.
What is the SMILES notation for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide?
The canonical SMILES for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccccc2)c1.
What is the InChIKey of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide?
The InChIKey is XOHJGBUNRLWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-3-17(2)31-20-13-9-10-18(16-20)23(29)28-25(32)27-22-15-8-7-14-21(22)24(30)26-19-11-5-4-6-12-19/h4-17H,3H2,1-2H3,(H,26,30)(H2,27,28,29,32).
What are the key properties of 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide?
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide has a molecular weight of 447.56 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide is sourced from PubChem (CID 17150000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).