1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea

C11H18N4O2S — CID 155236408

IUPAC1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESCCSc1cccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H18N4O2S/c1-3-18-10-6-4-5-9(8(10)7-16)15(13)11(17)14(2)12/h4-6,16H,3,7,12-13H2,1-2H3
InChIKeyWEYSVWOWVYSEDP-UHFFFAOYSA-N
MW270.36 g/mol
LogP0.90
Rot. Bonds4

About 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea

1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea (PubChem CID 155236408) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
PubChem CID155236408
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea
SMILESCCSc1cccc(N(N)C(=O)N(C)N)c1CO
InChIInChI=1S/C11H18N4O2S/c1-3-18-10-6-4-5-9(8(10)7-16)15(13)11(17)14(2)12/h4-6,16H,3,7,12-13H2,1-2H3
InChIKeyWEYSVWOWVYSEDP-UHFFFAOYSA-N
XLogP0.90
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea (CID 155236408) is 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea is CCSc1cccc(N(N)C(=O)N(C)N)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea?
The InChIKey is WEYSVWOWVYSEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-3-18-10-6-4-5-9(8(10)7-16)15(13)11(17)14(2)12/h4-6,16H,3,7,12-13H2,1-2H3.
What are the key properties of 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea?
1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea has a molecular weight of 270.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethylsulfanyl-2-(hydroxymethyl)phenyl]-3-methylurea is sourced from PubChem (CID 155236408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).