N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide

C26H26BrN3O4S — CID 17356979

IUPACN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1Br
InChIInChI=1S/C26H26BrN3O4S/c1-30(17-18-8-4-3-5-9-18)25(32)20-10-6-7-11-22(20)28-26(35)29-24(31)19-12-13-23(21(27)16-19)34-15-14-33-2/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,31,35)
InChIKeyNVGTXQYSHQJYKJ-UHFFFAOYSA-N
MW556.48 g/mol
LogP4.87
Rot. Bonds9

About N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide

N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (PubChem CID 17356979) has the molecular formula C26H26BrN3O4S and a molecular weight of 556.48 g/mol. Its IUPAC name is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
PubChem CID17356979
Molecular FormulaC26H26BrN3O4S
Molecular Weight556.48 g/mol
Exact Mass555.08
IUPAC NameN-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1Br
InChIInChI=1S/C26H26BrN3O4S/c1-30(17-18-8-4-3-5-9-18)25(32)20-10-6-7-11-22(20)28-26(35)29-24(31)19-12-13-23(21(27)16-19)34-15-14-33-2/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,31,35)
InChIKeyNVGTXQYSHQJYKJ-UHFFFAOYSA-N
XLogP4.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.48
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[2-(dimethylcarbamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074073
N-[[2-(benzylcarbamoyl)phenyl]carbamothioyl]-3-bromo-4-propoxybenzamide
CID 17343077
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-butoxybenzamide
CID 17350497
3-bromo-N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17086990
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-5-bromo-2-hexoxybenzamide
CID 17343732
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
N-[2-[benzyl(methyl)carbamoyl]phenyl]-3-bromo-4-propan-2-yloxybenzamide
CID 17355287
methyl 2-[(3-bromo-4-butoxybenzoyl)carbamothioylamino]benzoate
CID 4956083
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
3-bromo-N-[[2-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17186866
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-[2-(benzylcarbamoyl)phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356400

Frequently Asked Questions

What is the IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide (CID 17356979) is N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is COCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N(C)Cc2ccccc2)cc1Br.
What is the InChIKey of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The InChIKey is NVGTXQYSHQJYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4S/c1-30(17-18-8-4-3-5-9-18)25(32)20-10-6-7-11-22(20)28-26(35)29-24(31)19-12-13-23(21(27)16-19)34-15-14-33-2/h3-13,16H,14-15,17H2,1-2H3,(H2,28,29,31,35).
What are the key properties of N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide has a molecular weight of 556.48 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17356979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).