S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate

C14H21N3O4S2 — CID 88873528

IUPACS-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
SMILESCCCCNC(=O)Sc1ccccc1C(=O)NC(C)S(N)(=O)=O
InChIInChI=1S/C14H21N3O4S2/c1-3-4-9-16-14(19)22-12-8-6-5-7-11(12)13(18)17-10(2)23(15,20)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H2,15,20,21)
InChIKeyQJOYTHAKZNSMTN-UHFFFAOYSA-N
MW359.47 g/mol
LogP1.65
Rot. Bonds7

About S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate

S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate (PubChem CID 88873528) has the molecular formula C14H21N3O4S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate.

Molecular Properties

Compound NameS-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
PubChem CID88873528
Molecular FormulaC14H21N3O4S2
Molecular Weight359.47 g/mol
Exact Mass359.10
IUPAC NameS-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate
SMILESCCCCNC(=O)Sc1ccccc1C(=O)NC(C)S(N)(=O)=O
InChIInChI=1S/C14H21N3O4S2/c1-3-4-9-16-14(19)22-12-8-6-5-7-11(12)13(18)17-10(2)23(15,20)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H2,15,20,21)
InChIKeyQJOYTHAKZNSMTN-UHFFFAOYSA-N
XLogP1.65
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(butylcarbamoylsulfanyl)benzoyl]amino]ethyl]carbamate
CID 88873514
N-butyl-2-methylsulfanylbenzamide
CID 59510338
N-butyl-2-(2-hydroxyphenyl)sulfanylpropanamide
CID 62026306
N-butyl-2-(2-hydroxyphenyl)sulfanylacetamide
CID 62028199
N-pentyl-2-propylsulfanylbenzamide
CID 17310366
2-methylsulfanyl-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 39964497
N-butyl-2-(1-fluoroethyl)benzamide
CID 170393539
N-butyl-2-(2-cyanophenyl)sulfanylbenzamide
CID 36711444
N-(butylcarbamoyl)-2-hydroxybenzamide
CID 142955512
[2-[2-(butylamino)-2-oxoethyl]phenyl] sulfamate
CID 70535528
N-butyl-2-(propan-2-ylcarbamoylamino)benzamide
CID 46585555
N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126508306

Frequently Asked Questions

What is the IUPAC name of S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The IUPAC name of S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate (CID 88873528) is S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate.
What is the SMILES notation for S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The canonical SMILES for S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate is CCCCNC(=O)Sc1ccccc1C(=O)NC(C)S(N)(=O)=O.
What is the InChIKey of S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
The InChIKey is QJOYTHAKZNSMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S2/c1-3-4-9-16-14(19)22-12-8-6-5-7-11(12)13(18)17-10(2)23(15,20)21/h5-8,10H,3-4,9H2,1-2H3,(H,16,19)(H,17,18)(H2,15,20,21).
What are the key properties of S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate?
S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate has a molecular weight of 359.47 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(1-sulfamoylethylcarbamoyl)phenyl] N-butylcarbamothioate is sourced from PubChem (CID 88873528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).