1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea

C9H17N3O2S2 — CID 134087712

IUPAC1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea
SMILESCC(=O)NNC(=O)NCC1(C)SCCCS1
InChIInChI=1S/C9H17N3O2S2/c1-7(13)11-12-8(14)10-6-9(2)15-4-3-5-16-9/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14)
InChIKeyDLLAHBZGXTVPNL-UHFFFAOYSA-N
MW263.39 g/mol
LogP0.92
Rot. Bonds2

About 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea

1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea (PubChem CID 134087712) has the molecular formula C9H17N3O2S2 and a molecular weight of 263.39 g/mol. Its IUPAC name is 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea.

Molecular Properties

Compound Name1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea
PubChem CID134087712
Molecular FormulaC9H17N3O2S2
Molecular Weight263.39 g/mol
Exact Mass263.08
IUPAC Name1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea
SMILESCC(=O)NNC(=O)NCC1(C)SCCCS1
InChIInChI=1S/C9H17N3O2S2/c1-7(13)11-12-8(14)10-6-9(2)15-4-3-5-16-9/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14)
InChIKeyDLLAHBZGXTVPNL-UHFFFAOYSA-N
XLogP0.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.39
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea?
The IUPAC name of 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea (CID 134087712) is 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea.
What is the SMILES notation for 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea?
The canonical SMILES for 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea is CC(=O)NNC(=O)NCC1(C)SCCCS1.
What is the InChIKey of 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea?
The InChIKey is DLLAHBZGXTVPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S2/c1-7(13)11-12-8(14)10-6-9(2)15-4-3-5-16-9/h3-6H2,1-2H3,(H,11,13)(H2,10,12,14).
What are the key properties of 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea?
1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea has a molecular weight of 263.39 g/mol, XLogP of 0.92, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-[(2-methyl-1,3-dithian-2-yl)methyl]urea is sourced from PubChem (CID 134087712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).