4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

C18H19N3O3S — CID 4952176

IUPAC4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-11(2)24-15-9-5-13(6-10-15)17(23)21-18(25)20-14-7-3-12(4-8-14)16(19)22/h3-11H,1-2H3,(H2,19,22)(H2,20,21,23,25)
InChIKeyWTOPFRRKFVXCNM-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.70
Rot. Bonds5

About 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide

4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4952176) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
PubChem CID4952176
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
SMILESCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C18H19N3O3S/c1-11(2)24-15-9-5-13(6-10-15)17(23)21-18(25)20-14-7-3-12(4-8-14)16(19)22/h3-11H,1-2H3,(H2,19,22)(H2,20,21,23,25)
InChIKeyWTOPFRRKFVXCNM-UHFFFAOYSA-N
XLogP2.70
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.70
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-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
cyclohexyl 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 17128785
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17130341

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide (CID 4952176) is 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is CC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is WTOPFRRKFVXCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-11(2)24-15-9-5-13(6-10-15)17(23)21-18(25)20-14-7-3-12(4-8-14)16(19)22/h3-11H,1-2H3,(H2,19,22)(H2,20,21,23,25).
What are the key properties of 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide?
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 357.44 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4952176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).