N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide

C22H26BrN3O4S — CID 4936011

IUPACN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-3-4-5-12-29-17-8-6-16(7-9-17)21(28)24-22(31)26-25-20(27)14-30-18-10-11-19(23)15(2)13-18/h6-11,13H,3-5,12,14H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyDHVQRZCUVYBJSF-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.04
Rot. Bonds9

About N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide

N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide (PubChem CID 4936011) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
PubChem CID4936011
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC NameN-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-3-4-5-12-29-17-8-6-16(7-9-17)21(28)24-22(31)26-25-20(27)14-30-18-10-11-19(23)15(2)13-18/h6-11,13H,3-5,12,14H2,1-2H3,(H,25,27)(H2,24,26,28,31)
InChIKeyDHVQRZCUVYBJSF-UHFFFAOYSA-N
XLogP4.04
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-bromo-3-methylphenoxy)acetyl]-4-hexoxybenzohydrazide
CID 4930780
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935986
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-iodo-4-methylbenzamide
CID 3466889
propyl 4-[2-[2-[(4-hexoxybenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4934715
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-4-hexoxybenzamide
CID 17141001
N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935987
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-heptoxybenzamide
CID 17344054
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-4-(2-ethoxyethoxy)benzohydrazide
CID 17112781
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide (CID 4936011) is N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)NC(=S)NNC(=O)COc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is DHVQRZCUVYBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-3-4-5-12-29-17-8-6-16(7-9-17)21(28)24-22(31)26-25-20(27)14-30-18-10-11-19(23)15(2)13-18/h6-11,13H,3-5,12,14H2,1-2H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide?
N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4936011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).