5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide

C22H26BrN3O4S — CID 17352443

IUPAC5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-4-11-29-19-10-7-16(23)12-18(19)21(28)24-22(31)26-25-20(27)15-5-8-17(9-6-15)30-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPZJURTQFRYANJM-UHFFFAOYSA-N
MW508.44 g/mol
LogP4.22
Rot. Bonds8

About 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide

5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide (PubChem CID 17352443) has the molecular formula C22H26BrN3O4S and a molecular weight of 508.44 g/mol. Its IUPAC name is 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
PubChem CID17352443
Molecular FormulaC22H26BrN3O4S
Molecular Weight508.44 g/mol
Exact Mass507.08
IUPAC Name5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1
InChIInChI=1S/C22H26BrN3O4S/c1-4-11-29-19-10-7-16(23)12-18(19)21(28)24-22(31)26-25-20(27)15-5-8-17(9-6-15)30-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,27)(H2,24,26,28,31)
InChIKeyPZJURTQFRYANJM-UHFFFAOYSA-N
XLogP4.22
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 54.22
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

5-bromo-2-(3-methylbutoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17351237
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
propyl 4-[2-[2-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17051365
5-bromo-N-[[(4-methoxybenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351166
5-bromo-2-(3-methylbutoxy)-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 17350932
5-bromo-2-(2-methylpropoxy)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17051291
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
CID 17352415
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
3-bromo-N'-[4-(2-methylpropoxy)benzoyl]-4-propoxybenzohydrazide
CID 17342923
5-bromo-N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351193
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
2-(2-ethoxyethoxy)-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17123204

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide (CID 17352443) is 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide is CCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(OCC(C)C)cc1.
What is the InChIKey of 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
The InChIKey is PZJURTQFRYANJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O4S/c1-4-11-29-19-10-7-16(23)12-18(19)21(28)24-22(31)26-25-20(27)15-5-8-17(9-6-15)30-13-14(2)3/h5-10,12,14H,4,11,13H2,1-3H3,(H,25,27)(H2,24,26,28,31).
What are the key properties of 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide?
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide has a molecular weight of 508.44 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide is sourced from PubChem (CID 17352443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).