1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea

C9H16N4OS2 — CID 88767910

IUPAC1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea
SMILESCCNC(=O)NSCCN(C)c1nccs1
InChIInChI=1S/C9H16N4OS2/c1-3-10-8(14)12-16-7-5-13(2)9-11-4-6-15-9/h4,6H,3,5,7H2,1-2H3,(H2,10,12,14)
InChIKeyFWMVYGXDGPCSLP-UHFFFAOYSA-N
MW260.39 g/mol
LogP1.55
Rot. Bonds6

About 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea

1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea (PubChem CID 88767910) has the molecular formula C9H16N4OS2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea
PubChem CID88767910
Molecular FormulaC9H16N4OS2
Molecular Weight260.39 g/mol
Exact Mass260.08
IUPAC Name1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea
SMILESCCNC(=O)NSCCN(C)c1nccs1
InChIInChI=1S/C9H16N4OS2/c1-3-10-8(14)12-16-7-5-13(2)9-11-4-6-15-9/h4,6H,3,5,7H2,1-2H3,(H2,10,12,14)
InChIKeyFWMVYGXDGPCSLP-UHFFFAOYSA-N
XLogP1.55
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea?
The IUPAC name of 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea (CID 88767910) is 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea?
The canonical SMILES for 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea is CCNC(=O)NSCCN(C)c1nccs1.
What is the InChIKey of 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea?
The InChIKey is FWMVYGXDGPCSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS2/c1-3-10-8(14)12-16-7-5-13(2)9-11-4-6-15-9/h4,6H,3,5,7H2,1-2H3,(H2,10,12,14).
What are the key properties of 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea?
1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea has a molecular weight of 260.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(1,3-thiazol-2-yl)amino]ethylsulfanyl]urea is sourced from PubChem (CID 88767910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).