N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide

C19H19BrClN3O6S — CID 3499300

IUPACN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc(OC)c1OC
InChIInChI=1S/C19H19BrClN3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)22-19(31)24-23-16(25)9-30-13-5-4-11(21)8-12(13)20/h4-8H,9H2,1-3H3,(H,23,25)(H2,22,24,26,31)
InChIKeyNHHQBVQGVMBOQH-UHFFFAOYSA-N
MW532.80 g/mol
LogP2.84
Rot. Bonds7

About N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 3499300) has the molecular formula C19H19BrClN3O6S and a molecular weight of 532.80 g/mol. Its IUPAC name is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID3499300
Molecular FormulaC19H19BrClN3O6S
Molecular Weight532.80 g/mol
Exact Mass530.99
IUPAC NameN-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc(OC)c1OC
InChIInChI=1S/C19H19BrClN3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)22-19(31)24-23-16(25)9-30-13-5-4-11(21)8-12(13)20/h4-8H,9H2,1-3H3,(H,23,25)(H2,22,24,26,31)
InChIKeyNHHQBVQGVMBOQH-UHFFFAOYSA-N
XLogP2.84
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.80
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2958311
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2,4-dichlorobenzamide
CID 4926378
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2818575
5-bromo-N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4926419
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 4778882
3-bromo-4-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343184
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17046013
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 4949414
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4926426
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 3499300) is N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(Cl)cc2Br)cc(OC)c1OC.
What is the InChIKey of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is NHHQBVQGVMBOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O6S/c1-27-14-6-10(7-15(28-2)17(14)29-3)18(26)22-19(31)24-23-16(25)9-30-13-5-4-11(21)8-12(13)20/h4-8H,9H2,1-3H3,(H,23,25)(H2,22,24,26,31).
What are the key properties of N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 532.80 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).