N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

C21H24BrN3O4S — CID 4982128

IUPACN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)9-10-29-16-6-4-5-14(11-16)19(26)23-21(30)25-24-20(27)15-7-8-18(28-3)17(22)12-15/h4-8,11-13H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyCHTHMGSYFUWAKK-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.83
Rot. Bonds7

About N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (PubChem CID 4982128) has the molecular formula C21H24BrN3O4S and a molecular weight of 494.41 g/mol. Its IUPAC name is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
PubChem CID4982128
Molecular FormulaC21H24BrN3O4S
Molecular Weight494.41 g/mol
Exact Mass493.07
IUPAC NameN-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
SMILESCOc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1Br
InChIInChI=1S/C21H24BrN3O4S/c1-13(2)9-10-29-16-6-4-5-14(11-16)19(26)23-21(30)25-24-20(27)15-7-8-18(28-3)17(22)12-15/h4-8,11-13H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26,30)
InChIKeyCHTHMGSYFUWAKK-UHFFFAOYSA-N
XLogP3.83
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.83
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

N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17150222
3-bromo-4-methoxy-N'-[3-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17140438
3-bromo-N-[[(4-methylbenzoyl)amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339796
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
3-bromo-4-hexoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4959974
3-bromo-N-[[[4-[(3-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339820
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
3-bromo-N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343187
3-butan-2-yloxy-N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17150253
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131089
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951077

Frequently Asked Questions

What is the IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide (CID 4982128) is N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide is COc1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1Br.
What is the InChIKey of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is CHTHMGSYFUWAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4S/c1-13(2)9-10-29-16-6-4-5-14(11-16)19(26)23-21(30)25-24-20(27)15-7-8-18(28-3)17(22)12-15/h4-8,11-13H,9-10H2,1-3H3,(H,24,27)(H2,23,25,26,30).
What are the key properties of N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide?
N-[[(3-bromo-4-methoxybenzoyl)amino]carbamothioyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 494.41 g/mol, XLogP of 3.83, 7 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-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4982128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).