N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide

C13H20N4O4S2 — CID 2205179

IUPACN-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
SMILESCOCCCNC(=S)NNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H20N4O4S2/c1-10(18)15-11-4-6-12(7-5-11)23(19,20)17-16-13(22)14-8-3-9-21-2/h4-7,17H,3,8-9H2,1-2H3,(H,15,18)(H2,14,16,22)
InChIKeyNCYLVOHWXMGECJ-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.34
Rot. Bonds8

About N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide

N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide (PubChem CID 2205179) has the molecular formula C13H20N4O4S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
PubChem CID2205179
Molecular FormulaC13H20N4O4S2
Molecular Weight360.46 g/mol
Exact Mass360.09
IUPAC NameN-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
SMILESCOCCCNC(=S)NNS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H20N4O4S2/c1-10(18)15-11-4-6-12(7-5-11)23(19,20)17-16-13(22)14-8-3-9-21-2/h4-7,17H,3,8-9H2,1-2H3,(H,15,18)(H2,14,16,22)
InChIKeyNCYLVOHWXMGECJ-UHFFFAOYSA-N
XLogP0.34
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[(4-methoxyphenyl)carbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2204943
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2207131
1-[4-(ethylsulfamoyl)phenyl]-3-(2-methoxyethyl)thiourea
CID 19680553
[4-(3-methoxypropylsulfamoyl)phenyl]thiourea
CID 169358592
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
1-(3-methoxypropyl)-3-(4-nitrophenyl)thiourea
CID 8624584
N-[4-[[(4-methoxybenzoyl)amino]sulfamoyl]phenyl]acetamide
CID 3390773
2-(4-acetamidoanilino)-N-(3-methoxypropyl)propanamide
CID 43112708
N-[2-[(4-acetamidophenyl)sulfonylamino]ethyl]-2-(2-methoxyethoxy)acetamide
CID 108574823
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043
1-[4-[(4-acetamidophenyl)sulfonylamino]phenyl]-N-(3-methoxypropyl)cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146062147

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide (CID 2205179) is N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide is COCCCNC(=S)NNS(=O)(=O)c1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide?
The InChIKey is NCYLVOHWXMGECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4S2/c1-10(18)15-11-4-6-12(7-5-11)23(19,20)17-16-13(22)14-8-3-9-21-2/h4-7,17H,3,8-9H2,1-2H3,(H,15,18)(H2,14,16,22).
What are the key properties of N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide?
N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide has a molecular weight of 360.46 g/mol, XLogP of 0.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2205179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).