[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea

C12H15N5O2S — CID 3604814

IUPAC[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C12H15N5O2S/c13-12(20)15-14-8-9-7-10(17(18)19)3-4-11(9)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H3,13,15,20)
InChIKeyCVNGADVURLUDMA-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.36
Rot. Bonds4

About [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea

[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea (PubChem CID 3604814) has the molecular formula C12H15N5O2S and a molecular weight of 293.35 g/mol. Its IUPAC name is [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
PubChem CID3604814
Molecular FormulaC12H15N5O2S
Molecular Weight293.35 g/mol
Exact Mass293.09
IUPAC Name[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C12H15N5O2S/c13-12(20)15-14-8-9-7-10(17(18)19)3-4-11(9)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H3,13,15,20)
InChIKeyCVNGADVURLUDMA-UHFFFAOYSA-N
XLogP1.36
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

[(E)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]thiourea
CID 98005259
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
N-[(Z)-(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]-2-phenylacetamide
CID 126013378
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]-N,N-diethylpiperidine-3-carboxamide
CID 3289715
N-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]pyridine-3-carboxamide
CID 3478213
ethyl 1-[2-[(carbamoylhydrazinylidene)methyl]-4-nitrophenyl]piperidine-4-carboxylate
CID 168532604
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
1-ethyl-3-[(E)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]thiourea
CID 126377027
2-(2-methoxyphenoxy)-N-[(Z)-(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]acetamide
CID 126002244
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
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 [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The IUPAC name of [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea (CID 3604814) is [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The canonical SMILES for [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
The InChIKey is CVNGADVURLUDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S/c13-12(20)15-14-8-9-7-10(17(18)19)3-4-11(9)16-5-1-2-6-16/h3-4,7-8H,1-2,5-6H2,(H3,13,15,20).
What are the key properties of [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea?
[(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea has a molecular weight of 293.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-nitro-2-pyrrolidin-1-ylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 3604814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).