N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H21Cl2N5O4S — CID 17315242

IUPACN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21Cl2N5O4S/c26-16-7-8-19(20(27)13-16)24(34)28-17-4-3-5-18(14-17)29-25(37)30-23(33)15-6-9-21(22(12-15)32(35)36)31-10-1-2-11-31/h3-9,12-14H,1-2,10-11H2,(H,28,34)(H2,29,30,33,37)
InChIKeyDFZOPMJAEGPKLM-UHFFFAOYSA-N
MW558.45 g/mol
LogP5.88
Rot. Bonds6

About N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315242) has the molecular formula C25H21Cl2N5O4S and a molecular weight of 558.45 g/mol. Its IUPAC name is N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17315242
Molecular FormulaC25H21Cl2N5O4S
Molecular Weight558.45 g/mol
Exact Mass557.07
IUPAC NameN-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21Cl2N5O4S/c26-16-7-8-19(20(27)13-16)24(34)28-17-4-3-5-18(14-17)29-25(37)30-23(33)15-6-9-21(22(12-15)32(35)36)31-10-1-2-11-31/h3-9,12-14H,1-2,10-11H2,(H,28,34)(H2,29,30,33,37)
InChIKeyDFZOPMJAEGPKLM-UHFFFAOYSA-N
XLogP5.88
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.45
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314836
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-(naphthalen-2-ylcarbamothioyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 22780082
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
2-chloro-4-[(3-nitro-4-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28673936
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315242) is N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is DFZOPMJAEGPKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N5O4S/c26-16-7-8-19(20(27)13-16)24(34)28-17-4-3-5-18(14-17)29-25(37)30-23(33)15-6-9-21(22(12-15)32(35)36)31-10-1-2-11-31/h3-9,12-14H,1-2,10-11H2,(H,28,34)(H2,29,30,33,37).
What are the key properties of N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 558.45 g/mol, XLogP of 5.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).