1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H24N4O2S — CID 7461161

IUPAC1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/CCCN1CCCCC1
InChIInChI=1S/C16H24N4O2S/c21-14-13(15(22)20(12-5-6-12)16(23)18-14)11-17-7-4-10-19-8-2-1-3-9-19/h11-13H,1-10H2,(H,18,21,23)/b17-11+
InChIKeySIVOVHOUKFEOPW-GZTJUZNOSA-N
MW336.46 g/mol
LogP0.96
Rot. Bonds6

About 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 7461161) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID7461161
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(C2CC2)C(=O)C1/C=N/CCCN1CCCCC1
InChIInChI=1S/C16H24N4O2S/c21-14-13(15(22)20(12-5-6-12)16(23)18-14)11-17-7-4-10-19-8-2-1-3-9-19/h11-13H,1-10H2,(H,18,21,23)/b17-11+
InChIKeySIVOVHOUKFEOPW-GZTJUZNOSA-N
XLogP0.96
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_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-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 7461161) is 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(C2CC2)C(=O)C1/C=N/CCCN1CCCCC1.
What is the InChIKey of 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SIVOVHOUKFEOPW-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H24N4O2S/c21-14-13(15(22)20(12-5-6-12)16(23)18-14)11-17-7-4-10-19-8-2-1-3-9-19/h11-13H,1-10H2,(H,18,21,23)/b17-11+.
What are the key properties of 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 336.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-(3-piperidin-1-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 7461161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).