1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea

C15H24N4O3S — CID 71893335

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea
SMILESCc1ccc(NCCCNC(=O)NCC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C15H24N4O3S/c1-12-3-4-14(18-9-12)16-6-2-7-17-15(20)19-10-13-5-8-23(21,22)11-13/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,16,18)(H2,17,19,20)
InChIKeyVHCGKXOGVYFRKY-UHFFFAOYSA-N
MW340.45 g/mol
LogP0.93
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea (PubChem CID 71893335) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea
PubChem CID71893335
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea
SMILESCc1ccc(NCCCNC(=O)NCC2CCS(=O)(=O)C2)nc1
InChIInChI=1S/C15H24N4O3S/c1-12-3-4-14(18-9-12)16-6-2-7-17-15(20)19-10-13-5-8-23(21,22)11-13/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,16,18)(H2,17,19,20)
InChIKeyVHCGKXOGVYFRKY-UHFFFAOYSA-N
XLogP0.93
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea (CID 71893335) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea is Cc1ccc(NCCCNC(=O)NCC2CCS(=O)(=O)C2)nc1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea?
The InChIKey is VHCGKXOGVYFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-12-3-4-14(18-9-12)16-6-2-7-17-15(20)19-10-13-5-8-23(21,22)11-13/h3-4,9,13H,2,5-8,10-11H2,1H3,(H,16,18)(H2,17,19,20).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea has a molecular weight of 340.45 g/mol, XLogP of 0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(5-methyl-2-pyridinyl)amino]propyl]urea is sourced from PubChem (CID 71893335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).