N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C18H21N3O3S3 — CID 3257983

IUPACN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S3/c1-18(2,3)21-27(23,24)15-9-6-13(7-10-15)19-17(25)20-16(22)11-8-14-5-4-12-26-14/h4-12,21H,1-3H3,(H2,19,20,22,25)
InChIKeyNQOSHEFANLICMZ-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.35
Rot. Bonds5

About N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 3257983) has the molecular formula C18H21N3O3S3 and a molecular weight of 423.59 g/mol. Its IUPAC name is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID3257983
Molecular FormulaC18H21N3O3S3
Molecular Weight423.59 g/mol
Exact Mass423.07
IUPAC NameN-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1
InChIInChI=1S/C18H21N3O3S3/c1-18(2,3)21-27(23,24)15-9-6-13(7-10-15)19-17(25)20-16(22)11-8-14-5-4-12-26-14/h4-12,21H,1-3H3,(H2,19,20,22,25)
InChIKeyNQOSHEFANLICMZ-UHFFFAOYSA-N
XLogP3.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-N-[[4-(furan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 17171135
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
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-N-[[4-[(2,6-dimethoxypyrimidin-4-yl)methylsulfonyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 161376252
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 3252934
N-(benzenesulfonamidocarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 3370146

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 3257983) is N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is CC(C)(C)NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1.
What is the InChIKey of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NQOSHEFANLICMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S3/c1-18(2,3)21-27(23,24)15-9-6-13(7-10-15)19-17(25)20-16(22)11-8-14-5-4-12-26-14/h4-12,21H,1-3H3,(H2,19,20,22,25).
What are the key properties of N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 423.59 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3257983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).