1-amino-3-[(2-methylthiolan-2-yl)methyl]urea

C7H15N3OS — CID 80744299

IUPAC1-amino-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NN)CCCS1
InChIInChI=1S/C7H15N3OS/c1-7(3-2-4-12-7)5-9-6(11)10-8/h2-5,8H2,1H3,(H2,9,10,11)
InChIKeyYTVVMALSLPOOTO-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.44
Rot. Bonds2

About 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea

1-amino-3-[(2-methylthiolan-2-yl)methyl]urea (PubChem CID 80744299) has the molecular formula C7H15N3OS and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(2-methylthiolan-2-yl)methyl]urea
PubChem CID80744299
Molecular FormulaC7H15N3OS
Molecular Weight189.28 g/mol
Exact Mass189.09
IUPAC Name1-amino-3-[(2-methylthiolan-2-yl)methyl]urea
SMILESCC1(CNC(=O)NN)CCCS1
InChIInChI=1S/C7H15N3OS/c1-7(3-2-4-12-7)5-9-6(11)10-8/h2-5,8H2,1H3,(H2,9,10,11)
InChIKeyYTVVMALSLPOOTO-UHFFFAOYSA-N
XLogP0.44
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.44
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

(2-Methylthiolan-2-yl)methylurea
CID 80527998
1-Amino-3-(thiolan-2-ylmethyl)urea
CID 80585881
1-Amino-3-[(1-methylsulfanylcyclobutyl)methyl]urea
CID 105827051
1-Amino-3-[(1-methylsulfanylcyclopentyl)methyl]urea
CID 105827055
1-Amino-3-(5-methylsulfanylpentyl)urea
CID 105920768
1-Amino-3-(thiolan-3-ylmethyl)urea
CID 107297778
1-Amino-3-(4-methylthiolan-3-yl)urea
CID 131123473

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea?
The IUPAC name of 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea (CID 80744299) is 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea?
The canonical SMILES for 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea is CC1(CNC(=O)NN)CCCS1.
What is the InChIKey of 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea?
The InChIKey is YTVVMALSLPOOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3OS/c1-7(3-2-4-12-7)5-9-6(11)10-8/h2-5,8H2,1H3,(H2,9,10,11).
What are the key properties of 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea?
1-amino-3-[(2-methylthiolan-2-yl)methyl]urea has a molecular weight of 189.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(2-methylthiolan-2-yl)methyl]urea is sourced from PubChem (CID 80744299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).