2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide

C19H21N3O3S — CID 4933372

IUPAC2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)17(23)20-19(26)22-21-18(24)15-8-10-16(11-9-15)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeySDACTQZDYMJRRQ-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.56
Rot. Bonds5

About 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide

2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide (PubChem CID 4933372) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
PubChem CID4933372
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide
SMILESCC(C)C(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)17(23)20-19(26)22-21-18(24)15-8-10-16(11-9-15)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeySDACTQZDYMJRRQ-UHFFFAOYSA-N
XLogP2.56
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]propanamide
CID 4930344
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
4-butan-2-yloxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17141775
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-phenylacetamide
CID 4930298
4-nitro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933344
1-[(4-methoxyphenyl)methyl]-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 9478975
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
CID 17178415
2-(2-phenoxyethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4954822
propyl 4-oxo-4-[[(4-phenylmethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4933378
N'-(2,2-diphenylacetyl)-4-phenylmethoxybenzohydrazide
CID 4933138

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide?
The IUPAC name of 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide (CID 4933372) is 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide?
The canonical SMILES for 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide is CC(C)C(=O)NC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide?
The InChIKey is SDACTQZDYMJRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13(2)17(23)20-19(26)22-21-18(24)15-8-10-16(11-9-15)25-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide?
2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide has a molecular weight of 371.46 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]propanamide is sourced from PubChem (CID 4933372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).