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

C14H22N4O3S — CID 94173433

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCN(C(=O)NCCCNc1ccccn1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-18(12-6-10-22(20,21)11-12)14(19)17-9-4-8-16-13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H,15,16)(H,17,19)/t12-/m0/s1
InChIKeyMMKCEHJUUNEEKI-LBPRGKRZSA-N
MW326.42 g/mol
LogP0.71
Rot. Bonds6

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

1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea (PubChem CID 94173433) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
PubChem CID94173433
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea
SMILESCN(C(=O)NCCCNc1ccccn1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N4O3S/c1-18(12-6-10-22(20,21)11-12)14(19)17-9-4-8-16-13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H,15,16)(H,17,19)/t12-/m0/s1
InChIKeyMMKCEHJUUNEEKI-LBPRGKRZSA-N
XLogP0.71
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-3-[3-(pyridin-2-ylamino)propyl]urea
CID 131962718
1-(1,1-dioxothiolan-3-yl)-3-(3,3-diphenylpropyl)-1-methylurea
CID 42885771
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(3-phenylpropylamino)pyridine-4-carboxamide
CID 109173399
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97089176
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(furan-2-ylmethoxy)propyl]-1-methylurea
CID 94174512
3-[2-(4-chlorophenoxy)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 95152617
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 109214999
3-(3-tert-butyl-1-pyridin-2-ylpyrazol-5-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 126766676
1-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 95152415
6-[3-(dimethylamino)propylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109344716
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 108901955

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea (CID 94173433) is 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea is CN(C(=O)NCCCNc1ccccn1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea?
The InChIKey is MMKCEHJUUNEEKI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-18(12-6-10-22(20,21)11-12)14(19)17-9-4-8-16-13-5-2-3-7-15-13/h2-3,5,7,12H,4,6,8-11H2,1H3,(H,15,16)(H,17,19)/t12-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea?
1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea has a molecular weight of 326.42 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-1-methyl-3-[3-(pyridin-2-ylamino)propyl]urea is sourced from PubChem (CID 94173433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).