1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride

C11H15ClN4OS — CID 132648713

IUPAC1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride
SMILESC=CCNC(=S)NNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C11H14N4OS.ClH/c1-2-6-12-11(17)14-13-10(16)9-15-7-4-3-5-8-15;/h2-5,7-8H,1,6,9H2,(H2-,12,13,14,16,17);1H
InChIKeyZHGIQEOHOOVPKF-UHFFFAOYSA-N
MW286.79 g/mol
LogP-3.34
Rot. Bonds4

About 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride

1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride (PubChem CID 132648713) has the molecular formula C11H15ClN4OS and a molecular weight of 286.79 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride.

Molecular Properties

Compound Name1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride
PubChem CID132648713
Molecular FormulaC11H15ClN4OS
Molecular Weight286.79 g/mol
Exact Mass286.07
IUPAC Name1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride
SMILESC=CCNC(=S)NNC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C11H14N4OS.ClH/c1-2-6-12-11(17)14-13-10(16)9-15-7-4-3-5-8-15;/h2-5,7-8H,1,6,9H2,(H2-,12,13,14,16,17);1H
InChIKeyZHGIQEOHOOVPKF-UHFFFAOYSA-N
XLogP-3.34
TPSA57.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 5-3.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride?
The IUPAC name of 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride (CID 132648713) is 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride.
What is the SMILES notation for 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride?
The canonical SMILES for 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride is C=CCNC(=S)NNC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride?
The InChIKey is ZHGIQEOHOOVPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS.ClH/c1-2-6-12-11(17)14-13-10(16)9-15-7-4-3-5-8-15;/h2-5,7-8H,1,6,9H2,(H2-,12,13,14,16,17);1H.
What are the key properties of 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride?
1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride has a molecular weight of 286.79 g/mol, XLogP of -3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea chloride is sourced from PubChem (CID 132648713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).