4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide

C22H29N3O4S2 — CID 4936615

IUPAC4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-5-6-15-29-18-11-7-16(8-12-18)20(26)24-21(30)23-17-9-13-19(14-10-17)31(27,28)25-22(2,3)4/h7-14,25H,5-6,15H2,1-4H3,(H2,23,24,26,30)
InChIKeyWLSCCOSDBZAAQU-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.07
Rot. Bonds8

About 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide

4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 4936615) has the molecular formula C22H29N3O4S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID4936615
Molecular FormulaC22H29N3O4S2
Molecular Weight463.63 g/mol
Exact Mass463.16
IUPAC Name4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1
InChIInChI=1S/C22H29N3O4S2/c1-5-6-15-29-18-11-7-16(8-12-18)20(26)24-21(30)23-17-9-13-19(14-10-17)31(27,28)25-22(2,3)4/h7-14,25H,5-6,15H2,1-4H3,(H2,23,24,26,30)
InChIKeyWLSCCOSDBZAAQU-UHFFFAOYSA-N
XLogP4.07
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953046
N-[4-(tert-butylsulfamoyl)phenyl]-4-pentoxybenzamide
CID 4935093
N-[[4-(butan-2-ylsulfamoyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 17160335
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960309
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-propoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 4938795
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353780
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-phenylbenzamide
CID 3252740
4-butoxy-N-[[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54783349

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 4936615) is 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1.
What is the InChIKey of 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is WLSCCOSDBZAAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S2/c1-5-6-15-29-18-11-7-16(8-12-18)20(26)24-21(30)23-17-9-13-19(14-10-17)31(27,28)25-22(2,3)4/h7-14,25H,5-6,15H2,1-4H3,(H2,23,24,26,30).
What are the key properties of 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide?
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 463.63 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4936615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).