2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide

C19H21N3O2S — CID 2236648

IUPAC2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-19(2,3)17(24)20-18(25)22-21-16(23)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)(H2,20,22,24,25)
InChIKeyBQQVOJSHHJPMKP-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.04
Rot. Bonds2

About 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide

2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide (PubChem CID 2236648) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide
PubChem CID2236648
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2S/c1-19(2,3)17(24)20-18(25)22-21-16(23)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)(H2,20,22,24,25)
InChIKeyBQQVOJSHHJPMKP-UHFFFAOYSA-N
XLogP3.04
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide (CID 2236648) is 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is BQQVOJSHHJPMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-19(2,3)17(24)20-18(25)22-21-16(23)15-11-9-14(10-12-15)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)(H2,20,22,24,25).
What are the key properties of 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide?
2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 355.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[[(4-phenylbenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 2236648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).