3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide

C20H23N3O4S — CID 4957325

IUPAC3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)c1
InChIInChI=1S/C20H23N3O4S/c1-3-4-12-27-15-9-7-8-14(13-15)18(24)21-20(28)23-22-19(25)16-10-5-6-11-17(16)26-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyYPZFGGSDXJIRDR-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.82
Rot. Bonds7

About 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide

3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 4957325) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID4957325
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)c1
InChIInChI=1S/C20H23N3O4S/c1-3-4-12-27-15-9-7-8-14(13-15)18(24)21-20(28)23-22-19(25)16-10-5-6-11-17(16)26-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,24,28)
InChIKeyYPZFGGSDXJIRDR-UHFFFAOYSA-N
XLogP2.82
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N'-(3-butoxybenzoyl)-2-phenylmethoxybenzohydrazide
CID 4956794
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
3-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 4957276
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
3-(2-ethoxyethoxy)-N-[[(2-methylbenzoyl)amino]carbamothioyl]benzamide
CID 17140024
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957845
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide (CID 4957325) is 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)NNC(=O)c2ccccc2OC)c1.
What is the InChIKey of 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is YPZFGGSDXJIRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-4-12-27-15-9-7-8-14(13-15)18(24)21-20(28)23-22-19(25)16-10-5-6-11-17(16)26-2/h5-11,13H,3-4,12H2,1-2H3,(H,22,25)(H2,21,23,24,28).
What are the key properties of 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide?
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4957325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).