N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide

C20H22BrN3O4S — CID 17150222

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O4S/c1-4-12(2)28-15-7-5-6-13(10-15)18(25)22-20(29)24-23-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyLRLKFDQYCXGMEQ-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.58
Rot. Bonds6

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide (PubChem CID 17150222) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
PubChem CID17150222
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)c1
InChIInChI=1S/C20H22BrN3O4S/c1-4-12(2)28-15-7-5-6-13(10-15)18(25)22-20(29)24-23-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,23,26)(H2,22,24,25,29)
InChIKeyLRLKFDQYCXGMEQ-UHFFFAOYSA-N
XLogP3.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982128
3-[(2S)-butan-2-yl]oxy-N-[[(4-chlorobenzoyl)amino]carbamothioyl]benzamide
CID 40614004
3-bromo-N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 17160721
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150251
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736
3-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17356066
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-bromo-4-methoxy-N'-[3-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17140438
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-butan-2-yloxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
CID 17150207
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide (CID 17150222) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide is CCC(C)Oc1cccc(C(=O)NC(=S)NNC(=O)c2ccc(OC)c(Br)c2)c1.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide?
The InChIKey is LRLKFDQYCXGMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-4-12(2)28-15-7-5-6-13(10-15)18(25)22-20(29)24-23-19(26)14-8-9-17(27-3)16(21)11-14/h5-12H,4H2,1-3H3,(H,23,26)(H2,22,24,25,29).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide has a molecular weight of 480.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide is sourced from PubChem (CID 17150222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).