2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide

C17H17N3O3S — CID 4980698

IUPAC2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-7-9-12(10-8-11)15(21)19-20-17(24)18-16(22)13-5-3-4-6-14(13)23-2/h3-10H,1-2H3,(H,19,21)(H2,18,20,22,24)
InChIKeyRGDGXGNYTRFKDP-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.95
Rot. Bonds3

About 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide

2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4980698) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
PubChem CID4980698
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
SMILESCOc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17N3O3S/c1-11-7-9-12(10-8-11)15(21)19-20-17(24)18-16(22)13-5-3-4-6-14(13)23-2/h3-10H,1-2H3,(H,19,21)(H2,18,20,22,24)
InChIKeyRGDGXGNYTRFKDP-UHFFFAOYSA-N
XLogP1.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.95
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

N-[[(2-methoxybenzoyl)amino]carbamothioyl]acetamide
CID 4922802
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356225
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
5-bromo-2-methoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17094619
N-[[(4-fluorobenzoyl)amino]carbamothioyl]-2,6-dimethoxybenzamide
CID 154155168
2-fluoro-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4950483
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-2-fluorobenzamide
CID 4950541
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
N-[(2,5-dimethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 883609
N-[(hexanoylamino)carbamothioyl]-2-methoxybenzamide
CID 4955656
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
2-(2-phenoxyethoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4954741

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide (CID 4980698) is 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide is COc1ccccc1C(=O)NC(=S)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is RGDGXGNYTRFKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-7-9-12(10-8-11)15(21)19-20-17(24)18-16(22)13-5-3-4-6-14(13)23-2/h3-10H,1-2H3,(H,19,21)(H2,18,20,22,24).
What are the key properties of 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide?
2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 343.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4980698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).