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

C11H15N7O2S2 — CID 20518175

IUPAC2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
SMILESNC(N)=NC(SCCNc1[nH]ccc1[N+](=O)[O-])c1cscn1
InChIInChI=1S/C11H15N7O2S2/c12-11(13)17-10(7-5-21-6-16-7)22-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,5-6,10,14-15H,3-4H2,(H4,12,13,17)
InChIKeySPTVFWQRCZKNHM-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.50
Rot. Bonds8

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

2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 20518175) has the molecular formula C11H15N7O2S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
PubChem CID20518175
Molecular FormulaC11H15N7O2S2
Molecular Weight341.42 g/mol
Exact Mass341.07
IUPAC Name2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine
SMILESNC(N)=NC(SCCNc1[nH]ccc1[N+](=O)[O-])c1cscn1
InChIInChI=1S/C11H15N7O2S2/c12-11(13)17-10(7-5-21-6-16-7)22-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,5-6,10,14-15H,3-4H2,(H4,12,13,17)
InChIKeySPTVFWQRCZKNHM-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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'}

Analyze 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine (CID 20518175) is 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine is NC(N)=NC(SCCNc1[nH]ccc1[N+](=O)[O-])c1cscn1.
What is the InChIKey of 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is SPTVFWQRCZKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S2/c12-11(13)17-10(7-5-21-6-16-7)22-4-3-15-9-8(18(19)20)1-2-14-9/h1-2,5-6,10,14-15H,3-4H2,(H4,12,13,17).
What are the key properties of 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine?
2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 341.42 g/mol, XLogP of 1.50, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-nitro-1H-pyrrol-2-yl)amino]ethylsulfanyl-(1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 20518175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).