1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine

C7H9ClN4OS — CID 163516285

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine
SMILESC/N=C(/NCc1ccc(Cl)s1)NN=O
InChIInChI=1S/C7H9ClN4OS/c1-9-7(11-12-13)10-4-5-2-3-6(8)14-5/h2-3H,4H2,1H3,(H2,9,10,11,13)
InChIKeyDHAMMVGSEYFHPR-UHFFFAOYSA-N
MW232.70 g/mol
LogP1.75
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine

1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine (PubChem CID 163516285) has the molecular formula C7H9ClN4OS and a molecular weight of 232.70 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine
PubChem CID163516285
Molecular FormulaC7H9ClN4OS
Molecular Weight232.70 g/mol
Exact Mass232.02
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine
SMILESC/N=C(/NCc1ccc(Cl)s1)NN=O
InChIInChI=1S/C7H9ClN4OS/c1-9-7(11-12-13)10-4-5-2-3-6(8)14-5/h2-3H,4H2,1H3,(H2,9,10,11,13)
InChIKeyDHAMMVGSEYFHPR-UHFFFAOYSA-N
XLogP1.75
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine (CID 163516285) is 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine is C/N=C(/NCc1ccc(Cl)s1)NN=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine?
The InChIKey is DHAMMVGSEYFHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS/c1-9-7(11-12-13)10-4-5-2-3-6(8)14-5/h2-3H,4H2,1H3,(H2,9,10,11,13).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine?
1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine has a molecular weight of 232.70 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-2-methyl-3-nitrosoguanidine is sourced from PubChem (CID 163516285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).