N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide

C20H21BrClN3O4S — CID 17140789

IUPACN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C20H21BrClN3O4S/c1-12(2)10-28-15-5-3-4-13(8-15)19(27)23-20(30)25-24-18(26)11-29-17-7-6-14(21)9-16(17)22/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyBEAJTBDBTYPFRW-UHFFFAOYSA-N
MW514.83 g/mol
LogP3.85
Rot. Bonds7

About N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide

N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide (PubChem CID 17140789) has the molecular formula C20H21BrClN3O4S and a molecular weight of 514.83 g/mol. Its IUPAC name is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
PubChem CID17140789
Molecular FormulaC20H21BrClN3O4S
Molecular Weight514.83 g/mol
Exact Mass513.01
IUPAC NameN-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C20H21BrClN3O4S/c1-12(2)10-28-15-5-3-4-13(8-15)19(27)23-20(30)25-24-18(26)11-29-17-7-6-14(21)9-16(17)22/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30)
InChIKeyBEAJTBDBTYPFRW-UHFFFAOYSA-N
XLogP3.85
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.83
LogP ≤ 53.85
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-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-methylbenzamide
CID 3363686
N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140749
3-bromo-N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352502
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140458
3-bromo-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352455
N'-[2-(1,6-dibromonaphthalen-2-yl)oxyacetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140455
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-4-fluorobenzamide
CID 3365573
3-bromo-4-(2-methylpropoxy)-N-[[(2-naphthalen-1-yloxyacetyl)amino]carbamothioyl]benzamide
CID 17352513
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944814
N'-[2-(4-bromophenoxy)acetyl]-3-(2-methylpropoxy)benzohydrazide
CID 17140443
N-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982157
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982119

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide (CID 17140789) is N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide is CC(C)COc1cccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)cc2Cl)c1.
What is the InChIKey of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
The InChIKey is BEAJTBDBTYPFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O4S/c1-12(2)10-28-15-5-3-4-13(8-15)19(27)23-20(30)25-24-18(26)11-29-17-7-6-14(21)9-16(17)22/h3-9,12H,10-11H2,1-2H3,(H,24,26)(H2,23,25,27,30).
What are the key properties of N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide?
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide has a molecular weight of 514.83 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17140789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).