N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine

C15H21N5O2S — CID 14771356

IUPACN-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine
SMILESCN(C)Cc1ccnc(CSCCNc2[nH]ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O2S/c1-19(2)10-12-3-5-16-13(9-12)11-23-8-7-18-15-14(20(21)22)4-6-17-15/h3-6,9,17-18H,7-8,10-11H2,1-2H3
InChIKeyXCYWNOJRZNMPQB-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.72
Rot. Bonds9

About N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine

N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine (PubChem CID 14771356) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine.

Molecular Properties

Compound NameN-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine
PubChem CID14771356
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC NameN-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine
SMILESCN(C)Cc1ccnc(CSCCNc2[nH]ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H21N5O2S/c1-19(2)10-12-3-5-16-13(9-12)11-23-8-7-18-15-14(20(21)22)4-6-17-15/h3-6,9,17-18H,7-8,10-11H2,1-2H3
InChIKeyXCYWNOJRZNMPQB-UHFFFAOYSA-N
XLogP2.72
TPSA87.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine?
The IUPAC name of N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine (CID 14771356) is N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine.
What is the SMILES notation for N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine?
The canonical SMILES for N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine is CN(C)Cc1ccnc(CSCCNc2[nH]ccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine?
The InChIKey is XCYWNOJRZNMPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-19(2)10-12-3-5-16-13(9-12)11-23-8-7-18-15-14(20(21)22)4-6-17-15/h3-6,9,17-18H,7-8,10-11H2,1-2H3.
What are the key properties of N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine?
N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine has a molecular weight of 335.43 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(dimethylamino)methyl]-2-pyridinyl]methylsulfanyl]ethyl]-3-nitro-1H-pyrrol-2-amine is sourced from PubChem (CID 14771356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).