N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide

C18H20ClN5O4S2 — CID 43948666

IUPACN-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN5O4S2/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)20-11-16(25)22-23-18(29)21-14-5-3-4-13(19)10-14/h3-10H,11H2,1-2H3,(H,20,26)(H,22,25)(H2,21,23,29)
InChIKeyNRVKFDUAKKTEGU-UHFFFAOYSA-N
MW469.98 g/mol
LogP1.34
Rot. Bonds6

About N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide

N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 43948666) has the molecular formula C18H20ClN5O4S2 and a molecular weight of 469.98 g/mol. Its IUPAC name is N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID43948666
Molecular FormulaC18H20ClN5O4S2
Molecular Weight469.98 g/mol
Exact Mass469.06
IUPAC NameN-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C18H20ClN5O4S2/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)20-11-16(25)22-23-18(29)21-14-5-3-4-13(19)10-14/h3-10H,11H2,1-2H3,(H,20,26)(H,22,25)(H2,21,23,29)
InChIKeyNRVKFDUAKKTEGU-UHFFFAOYSA-N
XLogP1.34
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

N-(3-chlorophenyl)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]benzamide
CID 2117030
N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide
CID 45133606
N-[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]benzamide
CID 4788124
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
CID 43948662
N-[2-[2-[(3,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4079300
4-(diethylsulfamoyl)-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 9341770
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
CID 8638013
4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 43948675
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
4-[benzyl(propan-2-yl)sulfamoyl]-N-(3-chlorophenyl)benzamide
CID 16833688
methyl 3-[[4-(dimethylsulfamoyl)benzoyl]amino]benzoate
CID 2676546

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide (CID 43948666) is N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is NRVKFDUAKKTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O4S2/c1-24(2)30(27,28)15-8-6-12(7-9-15)17(26)20-11-16(25)22-23-18(29)21-14-5-3-4-13(19)10-14/h3-10H,11H2,1-2H3,(H,20,26)(H,22,25)(H2,21,23,29).
What are the key properties of N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide?
N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 469.98 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 43948666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).