N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

C19H20BrN3O5S — CID 17353931

IUPACN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-26-10-11-27-15-6-2-13(3-7-15)18(25)21-19(29)23-22-17(24)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,24)(H2,21,23,25,29)
InChIKeyOMRCARYBNKFCAW-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.19
Rot. Bonds8

About N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide

N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (PubChem CID 17353931) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
PubChem CID17353931
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC NameN-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1
InChIInChI=1S/C19H20BrN3O5S/c1-26-10-11-27-15-6-2-13(3-7-15)18(25)21-19(29)23-22-17(24)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,24)(H2,21,23,25,29)
InChIKeyOMRCARYBNKFCAW-UHFFFAOYSA-N
XLogP2.19
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955421
5-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357698
methyl 3-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylcarbamoyl]benzoate
CID 17175795
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957810
N-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17113048
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4936011

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide (CID 17353931) is N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
The InChIKey is OMRCARYBNKFCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-26-10-11-27-15-6-2-13(3-7-15)18(25)21-19(29)23-22-17(24)12-28-16-8-4-14(20)5-9-16/h2-9H,10-12H2,1H3,(H,22,24)(H2,21,23,25,29).
What are the key properties of N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide?
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide has a molecular weight of 482.36 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17353931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).