3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide

C19H22N2O2S — CID 17150017

IUPAC3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-14(3)23-17-7-5-6-15(12-17)18(22)21-19(24)20-16-10-8-13(2)9-11-16/h5-12,14H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyVBIMZMPWZFOWFC-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.30
Rot. Bonds5

About 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide

3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide (PubChem CID 17150017) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
PubChem CID17150017
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1
InChIInChI=1S/C19H22N2O2S/c1-4-14(3)23-17-7-5-6-15(12-17)18(22)21-19(24)20-16-10-8-13(2)9-11-16/h5-12,14H,4H2,1-3H3,(H2,20,21,22,24)
InChIKeyVBIMZMPWZFOWFC-UHFFFAOYSA-N
XLogP4.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17149996
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N,N-dipropylbenzamide
CID 43877310
3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17149974

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide (CID 17150017) is 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide?
The InChIKey is VBIMZMPWZFOWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-4-14(3)23-17-7-5-6-15(12-17)18(22)21-19(24)20-16-10-8-13(2)9-11-16/h5-12,14H,4H2,1-3H3,(H2,20,21,22,24).
What are the key properties of 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide?
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide has a molecular weight of 342.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17150017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).