N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide

C19H21N3O3S — CID 17142815

IUPACN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H21N3O3S/c1-12(2)25-16-9-5-8-15(11-16)17(23)20-19(26)22-21-18(24)14-7-4-6-13(3)10-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyVBLOEBFKBYNRIX-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.73
Rot. Bonds4

About N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide

N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 17142815) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID17142815
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1
InChIInChI=1S/C19H21N3O3S/c1-12(2)25-16-9-5-8-15(11-16)17(23)20-19(26)22-21-18(24)14-7-4-6-13(3)10-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,26)
InChIKeyVBLOEBFKBYNRIX-UHFFFAOYSA-N
XLogP2.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.73
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

3-methyl-N-[4-[[(4-propan-2-yloxybenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 4952353
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142900
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
2-methyl-N'-(3-propan-2-yloxybenzoyl)benzohydrazide
CID 17142532
4-(2-ethoxyethoxy)-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17113056
4-hexoxy-N-[[(3-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934547
4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142726
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253

Frequently Asked Questions

What is the IUPAC name of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide (CID 17142815) is N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide is Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccc(OC(C)C)c2)c1.
What is the InChIKey of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is VBLOEBFKBYNRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(2)25-16-9-5-8-15(11-16)17(23)20-19(26)22-21-18(24)14-7-4-6-13(3)10-14/h4-12H,1-3H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide?
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 371.46 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 17142815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).