N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C25H22ClN7O3S — CID 17315276

IUPACN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C25H22ClN7O3S/c1-15-4-7-17(8-5-15)32-29-20-13-18(26)19(14-21(20)30-32)27-25(37)28-24(34)16-6-9-22(23(12-16)33(35)36)31-10-2-3-11-31/h4-9,12-14H,2-3,10-11H2,1H3,(H2,27,28,34,37)
InChIKeyJNGOTRWMDTXKGV-UHFFFAOYSA-N
MW536.02 g/mol
LogP5.02
Rot. Bonds5

About N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 17315276) has the molecular formula C25H22ClN7O3S and a molecular weight of 536.02 g/mol. Its IUPAC name is N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID17315276
Molecular FormulaC25H22ClN7O3S
Molecular Weight536.02 g/mol
Exact Mass535.12
IUPAC NameN-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1
InChIInChI=1S/C25H22ClN7O3S/c1-15-4-7-17(8-5-15)32-29-20-13-18(26)19(14-21(20)30-32)27-25(37)28-24(34)16-6-9-22(23(12-16)33(35)36)31-10-2-3-11-31/h4-9,12-14H,2-3,10-11H2,1H3,(H2,27,28,34,37)
InChIKeyJNGOTRWMDTXKGV-UHFFFAOYSA-N
XLogP5.02
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.02
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[[2-chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315213
3-nitro-4-pyrrolidin-1-yl-N-[(2,4,6-trichlorophenyl)carbamothioyl]benzamide
CID 17114122
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115685
3-nitro-4-pyrrolidin-1-yl-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 22781099
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17115682
2-methyl-3-[(3-nitro-4-piperidin-1-ylbenzoyl)carbamothioylamino]benzoic acid
CID 17103439
N-[(2-chloro-3-pyridinyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17018388
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17316505
N-[[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17315211
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746

Frequently Asked Questions

What is the IUPAC name of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 17315276) is N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is Cc1ccc(-n2nc3cc(Cl)c(NC(=S)NC(=O)c4ccc(N5CCCC5)c([N+](=O)[O-])c4)cc3n2)cc1.
What is the InChIKey of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is JNGOTRWMDTXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O3S/c1-15-4-7-17(8-5-15)32-29-20-13-18(26)19(14-21(20)30-32)27-25(37)28-24(34)16-6-9-22(23(12-16)33(35)36)31-10-2-3-11-31/h4-9,12-14H,2-3,10-11H2,1H3,(H2,27,28,34,37).
What are the key properties of N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 536.02 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-chloro-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 17315276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).