N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide

C22H29N3O4S2 — CID 17160335

IUPACN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-4-6-15-29-19-11-7-17(8-12-19)21(26)24-22(30)23-18-9-13-20(14-10-18)31(27,28)25-16(3)5-2/h7-14,16,25H,4-6,15H2,1-3H3,(H2,23,24,26,30)
InChIKeyYJXQNHHNWLUZNK-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.07
Rot. Bonds10

About N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide

N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide (PubChem CID 17160335) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
PubChem CID17160335
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC NameN-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-4-6-15-29-19-11-7-17(8-12-19)21(26)24-22(30)23-18-9-13-20(14-10-18)31(27,28)25-16(3)5-2/h7-14,16,25H,4-6,15H2,1-3H3,(H2,23,24,26,30)
InChIKeyYJXQNHHNWLUZNK-UHFFFAOYSA-N
XLogP4.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(butan-2-ylsulfamoyl)phenyl]-4-hexoxybenzamide
CID 17160198
N-[4-(butan-2-ylsulfamoyl)phenyl]-4-propoxybenzamide
CID 17160202
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
4-(2-phenoxyethoxy)-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4953067
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17160386
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide?
The IUPAC name of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide (CID 17160335) is N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide.
What is the SMILES notation for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide?
The canonical SMILES for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)CC)cc2)cc1.
What is the InChIKey of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide?
The InChIKey is YJXQNHHNWLUZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-4-6-15-29-19-11-7-17(8-12-19)21(26)24-22(30)23-18-9-13-20(14-10-18)31(27,28)25-16(3)5-2/h7-14,16,25H,4-6,15H2,1-3H3,(H2,23,24,26,30).
What are the key properties of N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide?
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide has a molecular weight of 463.63 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide is sourced from PubChem (CID 17160335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).