N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide

C25H31N3O4S2 — CID 4935751

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C25H31N3O4S2/c1-4-7-8-19-32-22-13-9-20(10-14-22)24(29)27-25(33)26-21-11-15-23(16-12-21)34(30,31)28(17-5-2)18-6-3/h5-6,9-16H,2-4,7-8,17-19H2,1H3,(H2,26,27,29,33)
InChIKeyQYVGZVBETJTHKJ-UHFFFAOYSA-N
MW501.67 g/mol
LogP4.75
Rot. Bonds13

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide (PubChem CID 4935751) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
PubChem CID4935751
Molecular FormulaC25H31N3O4S2
Molecular Weight501.67 g/mol
Exact Mass501.18
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C25H31N3O4S2/c1-4-7-8-19-32-22-13-9-20(10-14-22)24(29)27-25(33)26-21-11-15-23(16-12-21)34(30,31)28(17-5-2)18-6-3/h5-6,9-16H,2-4,7-8,17-19H2,1H3,(H2,26,27,29,33)
InChIKeyQYVGZVBETJTHKJ-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-hexoxybenzamide
CID 4933660
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951
N-[[4-(dipropylsulfamoyl)phenyl]carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17112963
N-[[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]carbamothioyl]-4-hexoxybenzamide
CID 4934033
N-[(4-cyanophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4933897
N-[(4-iodophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935594
4-[(4-butoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 28642930
4-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4933896
4-butoxy-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4936615
4-(2-methoxyethoxy)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17353818
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-heptoxybenzamide
CID 17130764

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide (CID 4935751) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
The InChIKey is QYVGZVBETJTHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-4-7-8-19-32-22-13-9-20(10-14-22)24(29)27-25(33)26-21-11-15-23(16-12-21)34(30,31)28(17-5-2)18-6-3/h5-6,9-16H,2-4,7-8,17-19H2,1H3,(H2,26,27,29,33).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide has a molecular weight of 501.67 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-4-pentoxybenzamide is sourced from PubChem (CID 4935751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).