1-amino-3-(thiolan-2-ylmethyl)urea

C6H13N3OS — CID 80585881

IUPAC1-amino-3-(thiolan-2-ylmethyl)urea
SMILESNNC(=O)NCC1CCCS1
InChIInChI=1S/C6H13N3OS/c7-9-6(10)8-4-5-2-1-3-11-5/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyBZGBNRAZWBRYIE-UHFFFAOYSA-N
MW175.26 g/mol
LogP0.05
Rot. Bonds2

About 1-amino-3-(thiolan-2-ylmethyl)urea

1-amino-3-(thiolan-2-ylmethyl)urea (PubChem CID 80585881) has the molecular formula C6H13N3OS and a molecular weight of 175.26 g/mol. Its IUPAC name is 1-amino-3-(thiolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-amino-3-(thiolan-2-ylmethyl)urea
PubChem CID80585881
Molecular FormulaC6H13N3OS
Molecular Weight175.26 g/mol
Exact Mass175.08
IUPAC Name1-amino-3-(thiolan-2-ylmethyl)urea
SMILESNNC(=O)NCC1CCCS1
InChIInChI=1S/C6H13N3OS/c7-9-6(10)8-4-5-2-1-3-11-5/h5H,1-4,7H2,(H2,8,9,10)
InChIKeyBZGBNRAZWBRYIE-UHFFFAOYSA-N
XLogP0.05
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-(3-methylsulfanylpropyl)urea
CID 63958408
1-Amino-3-(thian-2-ylmethyl)urea
CID 80613169
1-Amino-3-[(2-methylthiolan-2-yl)methyl]urea
CID 80744299
1-Amino-3-[(1,1-dioxothiolan-2-yl)methyl]urea
CID 81040601
1-Amino-3-(thiolan-3-yl)urea
CID 103064361
1-Amino-3-(2-methylsulfanylcyclopentyl)urea
CID 105864606
1-Amino-3-(2-ethylsulfanylcyclopentyl)urea
CID 105864612
1-Amino-3-(3-methylsulfanylcyclopentyl)urea
CID 105880057
1-Amino-3-(3-ethylsulfanylcyclopentyl)urea
CID 105880059
1-Amino-3-(6-methylsulfanylhexyl)urea
CID 105899782
1-Amino-3-(5-methylsulfanylpentyl)urea
CID 105920768
1-Amino-3-(thiolan-3-ylmethyl)urea
CID 107297778

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(thiolan-2-ylmethyl)urea?
The IUPAC name of 1-amino-3-(thiolan-2-ylmethyl)urea (CID 80585881) is 1-amino-3-(thiolan-2-ylmethyl)urea.
What is the SMILES notation for 1-amino-3-(thiolan-2-ylmethyl)urea?
The canonical SMILES for 1-amino-3-(thiolan-2-ylmethyl)urea is NNC(=O)NCC1CCCS1.
What is the InChIKey of 1-amino-3-(thiolan-2-ylmethyl)urea?
The InChIKey is BZGBNRAZWBRYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3OS/c7-9-6(10)8-4-5-2-1-3-11-5/h5H,1-4,7H2,(H2,8,9,10).
What are the key properties of 1-amino-3-(thiolan-2-ylmethyl)urea?
1-amino-3-(thiolan-2-ylmethyl)urea has a molecular weight of 175.26 g/mol, XLogP of 0.05, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(thiolan-2-ylmethyl)urea is sourced from PubChem (CID 80585881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).