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

C13H20N4O3S — CID 131962718

IUPAC1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S/c18-13(17-11-5-9-21(19,20)10-11)16-8-3-7-15-12-4-1-2-6-14-12/h1-2,4,6,11H,3,5,7-10H2,(H,14,15)(H2,16,17,18)
InChIKeyUGPARWGUDZMWOX-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.37
Rot. Bonds6

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

1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 131962718) has the molecular formula C13H20N4O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID131962718
Molecular FormulaC13H20N4O3S
Molecular Weight312.39 g/mol
Exact Mass312.13
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESO=C(NCCCNc1ccccn1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N4O3S/c18-13(17-11-5-9-21(19,20)10-11)16-8-3-7-15-12-4-1-2-6-14-12/h1-2,4,6,11H,3,5,7-10H2,(H,14,15)(H2,16,17,18)
InChIKeyUGPARWGUDZMWOX-UHFFFAOYSA-N
XLogP0.37
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.37
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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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)urea
CID 47016194
1-(1,1-dioxothiolan-3-yl)-3-(3-phenylmethoxypropyl)urea
CID 51081517
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
4-(cyclohexylcarbamoylamino)-N-pyridin-2-ylbutanamide
CID 16614836
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94148998
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(3-imidazol-1-ylpropyl)urea
CID 94519086
1-(1,1-dioxothiolan-3-yl)-3-(3-imidazol-1-ylpropyl)urea
CID 71900518
1-phenyl-3-[4-(pyridin-2-ylamino)butyl]urea
CID 51108284
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 94017520
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 95310508

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea (CID 131962718) is 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea is O=C(NCCCNc1ccccn1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is UGPARWGUDZMWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c18-13(17-11-5-9-21(19,20)10-11)16-8-3-7-15-12-4-1-2-6-14-12/h1-2,4,6,11H,3,5,7-10H2,(H,14,15)(H2,16,17,18).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea?
1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 312.39 g/mol, XLogP of 0.37, 6 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)-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 131962718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).