N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide

C16H17ClN4O3S2 — CID 2207131

IUPACN-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN4O3S2/c1-11(22)19-14-6-8-15(9-7-14)26(23,24)21-20-16(25)18-10-12-2-4-13(17)5-3-12/h2-9,21H,10H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyADIMOYAPAPOURN-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.16
Rot. Bonds6

About N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide

N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide (PubChem CID 2207131) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
PubChem CID2207131
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC NameN-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H17ClN4O3S2/c1-11(22)19-14-6-8-15(9-7-14)26(23,24)21-20-16(25)18-10-12-2-4-13(17)5-3-12/h2-9,21H,10H2,1H3,(H,19,22)(H2,18,20,25)
InChIKeyADIMOYAPAPOURN-UHFFFAOYSA-N
XLogP2.16
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
CID 2205179
N-[[4-[(carbamothioylamino)sulfamoyl]phenyl]methyl]acetamide
CID 65214119
N-[4-[[(4-methoxyphenyl)carbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2204943
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
CID 19678582
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174
1-[(4-chlorophenyl)methyl]-3-(4-cyclopropylsulfonylphenyl)urea
CID 156824669
2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 8779934
2-[(4-acetamidophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992301
1-[(4-chlorophenyl)methyl]-3-(4-methylphenyl)urea
CID 2982210

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide (CID 2207131) is N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NNC(=S)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide?
The InChIKey is ADIMOYAPAPOURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c1-11(22)19-14-6-8-15(9-7-14)26(23,24)21-20-16(25)18-10-12-2-4-13(17)5-3-12/h2-9,21H,10H2,1H3,(H,19,22)(H2,18,20,25).
What are the key properties of N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide?
N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide has a molecular weight of 412.92 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2207131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).