1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea

C14H22N4O3S — CID 51084238

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c19-14(18-10-12-5-9-22(20,21)11-12)17-8-3-7-16-13-4-1-2-6-15-13/h1-2,4,6,12H,3,5,7-11H2,(H,15,16)(H2,17,18,19)
InChIKeyZSLALWLDXWTSFA-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.62
Rot. Bonds7

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 51084238) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID51084238
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c19-14(18-10-12-5-9-22(20,21)11-12)17-8-3-7-16-13-4-1-2-6-15-13/h1-2,4,6,12H,3,5,7-11H2,(H,15,16)(H2,17,18,19)
InChIKeyZSLALWLDXWTSFA-UHFFFAOYSA-N
XLogP0.62
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.62
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-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea (CID 51084238) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea is O=C(NCCCNc1ccccn1)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is ZSLALWLDXWTSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c19-14(18-10-12-5-9-22(20,21)11-12)17-8-3-7-16-13-4-1-2-6-15-13/h1-2,4,6,12H,3,5,7-11H2,(H,15,16)(H2,17,18,19).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 326.42 g/mol, XLogP of 0.62, 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-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 51084238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).