3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea

C11H22N4OS — CID 137002781

IUPAC3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea
SMILESCC1CS/C(=N\CCNC(=O)N(C)C)NC1C
InChIInChI=1S/C11H22N4OS/c1-8-7-17-10(14-9(8)2)12-5-6-13-11(16)15(3)4/h8-9H,5-7H2,1-4H3,(H,12,14)(H,13,16)
InChIKeyLLPGSRCZPWTITC-UHFFFAOYSA-N
MW258.39 g/mol
LogP0.97
Rot. Bonds3

About 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea

3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea (PubChem CID 137002781) has the molecular formula C11H22N4OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea
PubChem CID137002781
Molecular FormulaC11H22N4OS
Molecular Weight258.39 g/mol
Exact Mass258.15
IUPAC Name3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea
SMILESCC1CS/C(=N\CCNC(=O)N(C)C)NC1C
InChIInChI=1S/C11H22N4OS/c1-8-7-17-10(14-9(8)2)12-5-6-13-11(16)15(3)4/h8-9H,5-7H2,1-4H3,(H,12,14)(H,13,16)
InChIKeyLLPGSRCZPWTITC-UHFFFAOYSA-N
XLogP0.97
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea (CID 137002781) is 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea is CC1CS/C(=N\CCNC(=O)N(C)C)NC1C.
What is the InChIKey of 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea?
The InChIKey is LLPGSRCZPWTITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4OS/c1-8-7-17-10(14-9(8)2)12-5-6-13-11(16)15(3)4/h8-9H,5-7H2,1-4H3,(H,12,14)(H,13,16).
What are the key properties of 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea?
3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea has a molecular weight of 258.39 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,5-dimethyl-1,3-thiazinan-2-ylidene)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 137002781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).