1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol

C14H17ClN4O2S — CID 173355311

IUPAC1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
SMILESC=CCC(S)C(=C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2S/c1-2-3-11(22)13(19(20)21)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h2,4-5,8,11,16,22H,1,3,6-7,9H2
InChIKeyBVYRRNJKGUOAHP-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.46
Rot. Bonds6

About 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol

1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol (PubChem CID 173355311) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol.

Molecular Properties

Compound Name1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
PubChem CID173355311
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol
SMILESC=CCC(S)C(=C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]
InChIInChI=1S/C14H17ClN4O2S/c1-2-3-11(22)13(19(20)21)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h2,4-5,8,11,16,22H,1,3,6-7,9H2
InChIKeyBVYRRNJKGUOAHP-UHFFFAOYSA-N
XLogP2.46
TPSA71.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol?
The IUPAC name of 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol (CID 173355311) is 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol.
What is the SMILES notation for 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol?
The canonical SMILES for 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol is C=CCC(S)C(=C1NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-].
What is the InChIKey of 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol?
The InChIKey is BVYRRNJKGUOAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-2-3-11(22)13(19(20)21)14-16-6-7-18(14)9-10-4-5-12(15)17-8-10/h2,4-5,8,11,16,22H,1,3,6-7,9H2.
What are the key properties of 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol?
1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol has a molecular weight of 340.84 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-1-nitropent-4-ene-2-thiol is sourced from PubChem (CID 173355311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).