N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C20H21N3O3S3 — CID 4778448

IUPACN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-3-13-23(14-4-2)29(25,26)18-10-7-16(8-11-18)21-20(27)22-19(24)12-9-17-6-5-15-28-17/h3-12,15H,1-2,13-14H2,(H2,21,22,24,27)
InChIKeyYFNYACGBWPMCSO-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.64
Rot. Bonds9

About N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 4778448) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID4778448
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC NameN-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-3-13-23(14-4-2)29(25,26)18-10-7-16(8-11-18)21-20(27)22-19(24)12-9-17-6-5-15-28-17/h3-12,15H,1-2,13-14H2,(H2,21,22,24,27)
InChIKeyYFNYACGBWPMCSO-UHFFFAOYSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4924713
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153
N-[4-(dipropylsulfamoyl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 4929254
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-2-chlorobenzamide
CID 1015661
N-[[4-[(3-methoxypyrazin-2-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3097477
N-[[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6832228
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307

Frequently Asked Questions

What is the IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 4778448) is N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1.
What is the InChIKey of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is YFNYACGBWPMCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-3-13-23(14-4-2)29(25,26)18-10-7-16(8-11-18)21-20(27)22-19(24)12-9-17-6-5-15-28-17/h3-12,15H,1-2,13-14H2,(H2,21,22,24,27).
What are the key properties of N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 447.61 g/mol, XLogP of 3.64, 9 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]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4778448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).