5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide

C21H19BrClN3O3S2 — CID 17350573

IUPAC5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H19BrClN3O3S2/c1-2-3-10-29-15-9-8-12(22)11-14(15)19(27)24-21(30)26-25-20(28)18-17(23)13-6-4-5-7-16(13)31-18/h4-9,11H,2-3,10H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyOVGXHXSTFPLCJS-UHFFFAOYSA-N
MW540.89 g/mol
LogP5.45
Rot. Bonds6

About 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide

5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide (PubChem CID 17350573) has the molecular formula C21H19BrClN3O3S2 and a molecular weight of 540.89 g/mol. Its IUPAC name is 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
PubChem CID17350573
Molecular FormulaC21H19BrClN3O3S2
Molecular Weight540.89 g/mol
Exact Mass538.97
IUPAC Name5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H19BrClN3O3S2/c1-2-3-10-29-15-9-8-12(22)11-14(15)19(27)24-21(30)26-25-20(28)18-17(23)13-6-4-5-7-16(13)31-18/h4-9,11H,2-3,10H2,1H3,(H,25,28)(H2,24,26,27,30)
InChIKeyOVGXHXSTFPLCJS-UHFFFAOYSA-N
XLogP5.45
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 55.45
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

5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046802
5-bromo-2-butoxy-N-[[(2,2-diphenylacetyl)amino]carbamothioyl]benzamide
CID 17350572
5-bromo-2-butoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 17350556
N'-(5-bromo-2-propan-2-yloxybenzoyl)-3-chloro-1-benzothiophene-2-carbohydrazide
CID 17051700
5-bromo-2-hexoxy-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 17343868
5-bromo-N-[[(4-chlorobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 17343798
5-bromo-2-butoxy-N-(phenylcarbamothioyl)benzamide
CID 17350353
5-bromo-N-[[[2-(2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17343841
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
5-bromo-2-butoxy-N-[(2-carbamoylphenyl)carbamothioyl]benzamide
CID 17350375
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-3-ethoxybenzamide
CID 4957790
5-bromo-2-butoxy-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 17350574

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide (CID 17350573) is 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide is CCCCOc1ccc(Br)cc1C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide?
The InChIKey is OVGXHXSTFPLCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O3S2/c1-2-3-10-29-15-9-8-12(22)11-14(15)19(27)24-21(30)26-25-20(28)18-17(23)13-6-4-5-7-16(13)31-18/h4-9,11H,2-3,10H2,1H3,(H,25,28)(H2,24,26,27,30).
What are the key properties of 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide?
5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide has a molecular weight of 540.89 g/mol, XLogP of 5.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butoxy-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).