N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C21H22ClN5O4S — CID 17115685

IUPACN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22ClN5O4S/c1-2-19(28)23-14-6-7-15(22)16(12-14)24-21(32)25-20(29)13-5-8-17(18(11-13)27(30)31)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H2,24,25,29,32)
InChIKeyCEATWQBYCSPWQV-UHFFFAOYSA-N
MW475.96 g/mol
LogP4.32
Rot. Bonds6

About N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17115685) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17115685
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H22ClN5O4S/c1-2-19(28)23-14-6-7-15(22)16(12-14)24-21(32)25-20(29)13-5-8-17(18(11-13)27(30)31)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H2,24,25,29,32)
InChIKeyCEATWQBYCSPWQV-UHFFFAOYSA-N
XLogP4.32
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 54.32
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-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17115682
3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
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
N-[(4-acetylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22778455
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
3-nitro-N-[(4-nitrophenyl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
CID 22776436
N-[[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317542

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17115685) is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is CEATWQBYCSPWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-2-19(28)23-14-6-7-15(22)16(12-14)24-21(32)25-20(29)13-5-8-17(18(11-13)27(30)31)26-9-3-4-10-26/h5-8,11-12H,2-4,9-10H2,1H3,(H,23,28)(H2,24,25,29,32).
What are the key properties of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 475.96 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17115685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).