N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide

C22H27Cl2N5O4S2 — CID 45133606

IUPACN-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H27Cl2N5O4S2/c1-3-11-29(12-4-2)35(32,33)17-8-5-15(6-9-17)21(31)25-14-20(30)27-28-22(34)26-19-10-7-16(23)13-18(19)24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,31)(H,27,30)(H2,26,28,34)
InChIKeyYRNATONGEDNWGR-UHFFFAOYSA-N
MW560.53 g/mol
LogP3.55
Rot. Bonds10

About N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide

N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide (PubChem CID 45133606) has the molecular formula C22H27Cl2N5O4S2 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide
PubChem CID45133606
Molecular FormulaC22H27Cl2N5O4S2
Molecular Weight560.53 g/mol
Exact Mass559.09
IUPAC NameN-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H27Cl2N5O4S2/c1-3-11-29(12-4-2)35(32,33)17-8-5-15(6-9-17)21(31)25-14-20(30)27-28-22(34)26-19-10-7-16(23)13-18(19)24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,31)(H,27,30)(H2,26,28,34)
InChIKeyYRNATONGEDNWGR-UHFFFAOYSA-N
XLogP3.55
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 53.55
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

4-(dipropylsulfamoyl)-N-[2-[2-[(4-nitrophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 43948675
N-[2-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dimethylsulfamoyl)benzamide
CID 43948666
4-(dipropylsulfamoyl)-N-(2-hydrazinyl-2-oxoethyl)benzamide
CID 43948656
N-[4-chloro-2-(2H-tetrazol-5-yl)phenyl]-4-(dipropylsulfamoyl)benzamide
CID 42630773
N-[5-(2,4-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-(dipropylsulfamoyl)benzamide
CID 43976959
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
N-[2-chloro-4-[2-methoxyethyl(propyl)sulfamoyl]phenyl]acetamide
CID 3684242
N-[(2,4-dichlorophenyl)carbamothioyl]pentanamide
CID 4925626
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2,4-dichlorophenyl)acetamide
CID 3950421
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(dipropylsulfamoyl)benzamide
CID 2320699
3-(2,4-dichlorophenyl)-1,1-dipropylurea
CID 3499106
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide (CID 45133606) is N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCC(=O)NNC(=S)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide?
The InChIKey is YRNATONGEDNWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O4S2/c1-3-11-29(12-4-2)35(32,33)17-8-5-15(6-9-17)21(31)25-14-20(30)27-28-22(34)26-19-10-7-16(23)13-18(19)24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,25,31)(H,27,30)(H2,26,28,34).
What are the key properties of N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide?
N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide has a molecular weight of 560.53 g/mol, XLogP of 3.55, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2,4-dichlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 45133606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).