2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

C11H15N7O2S2 — CID 13059517

IUPAC2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCCNc2[nH]ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H15N7O2S2/c12-10(13)17-11-16-7(6-22-11)5-21-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,6,14-15H,3-5H2,(H4,12,13,16,17)
InChIKeyHQNWTRJRNNLXNH-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.63
Rot. Bonds8

About 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 13059517) has the molecular formula C11H15N7O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
PubChem CID13059517
Molecular FormulaC11H15N7O2S2
Molecular Weight341.42 g/mol
Exact Mass341.07
IUPAC Name2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc(CSCCNc2[nH]ccc2[N+](=O)[O-])cs1
InChIInChI=1S/C11H15N7O2S2/c12-10(13)17-11-16-7(6-22-11)5-21-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,6,14-15H,3-5H2,(H4,12,13,16,17)
InChIKeyHQNWTRJRNNLXNH-UHFFFAOYSA-N
XLogP1.63
TPSA148.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine (CID 13059517) is 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is NC(N)=Nc1nc(CSCCNc2[nH]ccc2[N+](=O)[O-])cs1.
What is the InChIKey of 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is HQNWTRJRNNLXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S2/c12-10(13)17-11-16-7(6-22-11)5-21-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,6,14-15H,3-5H2,(H4,12,13,16,17).
What are the key properties of 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 341.42 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 13059517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).