benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate

C19H21N5O2S — CID 168612099

IUPACbenzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)SCc1ccccc1
InChIInChI=1S/C19H21N5O2S/c20-19(27-14-15-6-2-1-3-7-15)22-21-13-16-12-17(24(25)26)8-9-18(16)23-10-4-5-11-23/h1-3,6-9,12-13H,4-5,10-11,14H2,(H2,20,22)
InChIKeySZYXBIJFBKEOKV-UHFFFAOYSA-N
MW383.48 g/mol
LogP3.78
Rot. Bonds6

About benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612099) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
PubChem CID168612099
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Namebenzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)SCc1ccccc1
InChIInChI=1S/C19H21N5O2S/c20-19(27-14-15-6-2-1-3-7-15)22-21-13-16-12-17(24(25)26)8-9-18(16)23-10-4-5-11-23/h1-3,6-9,12-13H,4-5,10-11,14H2,(H2,20,22)
InChIKeySZYXBIJFBKEOKV-UHFFFAOYSA-N
XLogP3.78
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
benzyl N'-[(3-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
CID 168612131
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
benzyl N'-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylideneamino]carbamimidothioate
CID 168613221
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3604814
[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
2-[(Z)-[(E)-[amino(prop-2-enylsulfanyl)methylidene]hydrazinylidene]methyl]-4-nitrophenolate
CID 7398426
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
2-[(4-chlorophenyl)methylsulfanyl]-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126006483

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate (CID 168612099) is benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?
The InChIKey is SZYXBIJFBKEOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c20-19(27-14-15-6-2-1-3-7-15)22-21-13-16-12-17(24(25)26)8-9-18(16)23-10-4-5-11-23/h1-3,6-9,12-13H,4-5,10-11,14H2,(H2,20,22).
What are the key properties of benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate has a molecular weight of 383.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).