1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea

C11H17N3O2S — CID 97351423

IUPAC1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea
SMILESC[C@H](CCNC(=O)Nc1ccccn1)[S@](C)=O
InChIInChI=1S/C11H17N3O2S/c1-9(17(2)16)6-8-13-11(15)14-10-5-3-4-7-12-10/h3-5,7,9H,6,8H2,1-2H3,(H2,12,13,14,15)/t9-,17+/m1/s1
InChIKeyBYRSUMCWKLTTAM-XLFHBGCDSA-N
MW255.34 g/mol
LogP1.36
Rot. Bonds5

About 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea

1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea (PubChem CID 97351423) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea.

Molecular Properties

Compound Name1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea
PubChem CID97351423
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea
SMILESC[C@H](CCNC(=O)Nc1ccccn1)[S@](C)=O
InChIInChI=1S/C11H17N3O2S/c1-9(17(2)16)6-8-13-11(15)14-10-5-3-4-7-12-10/h3-5,7,9H,6,8H2,1-2H3,(H2,12,13,14,15)/t9-,17+/m1/s1
InChIKeyBYRSUMCWKLTTAM-XLFHBGCDSA-N
XLogP1.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(pentan-3-ylamino)ethyl]-3-pyridin-2-ylurea
CID 138623124
1-[3-(dimethylamino)propyl]-3-pyridin-2-ylurea
CID 47237954
1-(3-aminopropyl)-3-pyridin-2-ylurea
CID 110492095
3-methylsulfinyl-N-(1-pyridin-2-ylethyl)butan-1-amine
CID 115894496
1-[2-(3-methoxyphenyl)ethyl]-3-pyridin-2-ylurea
CID 47248692
CID 145258364
CID 145258364
1-[(3,4-dimethylphenoxy)methyl]-3-pyridin-2-ylurea
CID 108879154
(2R)-2-amino-N-(3-methylsulfinylbutyl)-2-phenylacetamide
CID 103798204
6-(pyridin-2-ylcarbamoylamino)hexyl cyanate
CID 139402160
1-hydroxy-3-pyridin-2-ylurea
CID 20612761
1-pyridin-2-yl-3-(pyridin-4-ylmethyl)urea
CID 47237582
(E)-3-[2-(3-methylsulfinylbutylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 107526045

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea?
The IUPAC name of 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea (CID 97351423) is 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea.
What is the SMILES notation for 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea?
The canonical SMILES for 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea is C[C@H](CCNC(=O)Nc1ccccn1)[S@](C)=O.
What is the InChIKey of 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea?
The InChIKey is BYRSUMCWKLTTAM-XLFHBGCDSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-9(17(2)16)6-8-13-11(15)14-10-5-3-4-7-12-10/h3-5,7,9H,6,8H2,1-2H3,(H2,12,13,14,15)/t9-,17+/m1/s1.
What are the key properties of 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea?
1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea has a molecular weight of 255.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(S)-methylsulfinyl]butyl]-3-pyridin-2-ylurea is sourced from PubChem (CID 97351423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).