1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea

C11H21N3OS — CID 117235091

IUPAC1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
SMILESO=C(NCC1CNC1)NCC1CCCCS1
InChIInChI=1S/C11H21N3OS/c15-11(13-7-9-5-12-6-9)14-8-10-3-1-2-4-16-10/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyRISQGZUUDISBEQ-UHFFFAOYSA-N
MW243.38 g/mol
LogP0.79
Rot. Bonds4

About 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea

1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea (PubChem CID 117235091) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
PubChem CID117235091
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
SMILESO=C(NCC1CNC1)NCC1CCCCS1
InChIInChI=1S/C11H21N3OS/c15-11(13-7-9-5-12-6-9)14-8-10-3-1-2-4-16-10/h9-10,12H,1-8H2,(H2,13,14,15)
InChIKeyRISQGZUUDISBEQ-UHFFFAOYSA-N
XLogP0.79
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
1-(azetidin-3-ylmethyl)-3-(thian-3-ylmethyl)urea
CID 117235168
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
2-(cyclopropylmethylamino)-N-(thian-2-ylmethyl)acetamide
CID 80600083
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 80612826
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943
3-hydroxy-3-methyl-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 80612988
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea?
The IUPAC name of 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea (CID 117235091) is 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea.
What is the SMILES notation for 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea?
The canonical SMILES for 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea is O=C(NCC1CNC1)NCC1CCCCS1.
What is the InChIKey of 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea?
The InChIKey is RISQGZUUDISBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c15-11(13-7-9-5-12-6-9)14-8-10-3-1-2-4-16-10/h9-10,12H,1-8H2,(H2,13,14,15).
What are the key properties of 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea?
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea has a molecular weight of 243.38 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea is sourced from PubChem (CID 117235091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).