3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide

C21H25N3O5S — CID 17150253

IUPAC3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N3O5S/c1-5-13(2)29-16-8-6-7-14(11-16)19(25)22-21(30)24-23-20(26)15-9-10-17(27-3)18(12-15)28-4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,30)
InChIKeyAQVWUZAOUUBHFV-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.83
Rot. Bonds7

About 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide

3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17150253) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17150253
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C21H25N3O5S/c1-5-13(2)29-16-8-6-7-14(11-16)19(25)22-21(30)24-23-20(26)15-9-10-17(27-3)18(12-15)28-4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,30)
InChIKeyAQVWUZAOUUBHFV-UHFFFAOYSA-N
XLogP2.83
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
3-butan-2-yloxy-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17150185
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide (CID 17150253) is 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is AQVWUZAOUUBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-5-13(2)29-16-8-6-7-14(11-16)19(25)22-21(30)24-23-20(26)15-9-10-17(27-3)18(12-15)28-4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,30).
What are the key properties of 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 431.51 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).