5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide

C21H23BrClN3O3S — CID 17343798

IUPAC5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23BrClN3O3S/c1-2-3-4-5-12-29-18-11-8-15(22)13-17(18)20(28)24-21(30)26-25-19(27)14-6-9-16(23)10-7-14/h6-11,13H,2-5,12H2,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyWNCNUKOQLMLOGD-UHFFFAOYSA-N
MW512.86 g/mol
LogP5.01
Rot. Bonds8

About 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide

5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17343798) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
PubChem CID17343798
Molecular FormulaC21H23BrClN3O3S
Molecular Weight512.86 g/mol
Exact Mass511.03
IUPAC Name5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23BrClN3O3S/c1-2-3-4-5-12-29-18-11-8-15(22)13-17(18)20(28)24-21(30)26-25-19(27)14-6-9-16(23)10-7-14/h6-11,13H,2-5,12H2,1H3,(H,25,27)(H2,24,26,28,30)
InChIKeyWNCNUKOQLMLOGD-UHFFFAOYSA-N
XLogP5.01
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.86
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343583
5-bromo-2-butoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 17350631
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 17343576
5-bromo-N-[[(3-bromo-4-methylbenzoyl)amino]carbamothioyl]-2-propoxybenzamide
CID 17352415
5-bromo-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352443
5-bromo-N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17357668
5-bromo-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352377

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide (CID 17343798) is 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is WNCNUKOQLMLOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3S/c1-2-3-4-5-12-29-18-11-8-15(22)13-17(18)20(28)24-21(30)26-25-19(27)14-6-9-16(23)10-7-14/h6-11,13H,2-5,12H2,1H3,(H,25,27)(H2,24,26,28,30).
What are the key properties of 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide?
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 512.86 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17343798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).