O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate

C18H20N2O2S — CID 23738707

IUPACO-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate
SMILESCCC(C)NC(=S)Oc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S/c1-3-13(2)19-18(23)22-16-11-7-8-14(12-16)17(21)20-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyYPNJYEKXQGMGGT-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.99
Rot. Bonds5

About O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate

O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate (PubChem CID 23738707) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate.

Molecular Properties

Compound NameO-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate
PubChem CID23738707
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC NameO-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate
SMILESCCC(C)NC(=S)Oc1cccc(C(=O)Nc2ccccc2)c1
InChIInChI=1S/C18H20N2O2S/c1-3-13(2)19-18(23)22-16-11-7-8-14(12-16)17(21)20-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,19,23)(H,20,21)
InChIKeyYPNJYEKXQGMGGT-UHFFFAOYSA-N
XLogP3.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 1243978
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-(4-phenoxyphenyl)-3-propan-2-yloxybenzamide
CID 8779117
N-[3-(2-phenoxyethoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142503
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
CID 1243935
3-N-butan-2-yl-1-N-(4-ethylphenyl)benzene-1,3-dicarboxamide
CID 109051525
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
3-[(2S)-butan-2-yl]oxy-N-[3-(propanoylamino)phenyl]benzamide
CID 40976698
N-butan-2-yl-2-[(3-methoxybenzoyl)amino]benzamide
CID 17417921
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-phenoxybenzamide
CID 60552825
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
N-[(2S)-butan-2-yl]-3-[(4-methylbenzoyl)amino]benzamide
CID 42427411

Frequently Asked Questions

What is the IUPAC name of O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate?
The IUPAC name of O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate (CID 23738707) is O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate.
What is the SMILES notation for O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate?
The canonical SMILES for O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate is CCC(C)NC(=S)Oc1cccc(C(=O)Nc2ccccc2)c1.
What is the InChIKey of O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate?
The InChIKey is YPNJYEKXQGMGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-3-13(2)19-18(23)22-16-11-7-8-14(12-16)17(21)20-15-9-5-4-6-10-15/h4-13H,3H2,1-2H3,(H,19,23)(H,20,21).
What are the key properties of O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate?
O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate has a molecular weight of 328.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(phenylcarbamoyl)phenyl] N-butan-2-ylcarbamothioate is sourced from PubChem (CID 23738707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).