1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea

C11H18N4OS — CID 155236379

IUPAC1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
SMILESCCc1cccc(N(N)C(=S)N(C)N)c1CO
InChIInChI=1S/C11H18N4OS/c1-3-8-5-4-6-10(9(8)7-16)15(13)11(17)14(2)12/h4-6,16H,3,7,12-13H2,1-2H3
InChIKeyUYAKEYSJYNXAIV-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.51
Rot. Bonds3

About 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea

1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea (PubChem CID 155236379) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
PubChem CID155236379
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC Name1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea
SMILESCCc1cccc(N(N)C(=S)N(C)N)c1CO
InChIInChI=1S/C11H18N4OS/c1-3-8-5-4-6-10(9(8)7-16)15(13)11(17)14(2)12/h4-6,16H,3,7,12-13H2,1-2H3
InChIKeyUYAKEYSJYNXAIV-UHFFFAOYSA-N
XLogP0.51
TPSA78.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The IUPAC name of 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea (CID 155236379) is 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea is CCc1cccc(N(N)C(=S)N(C)N)c1CO.
What is the InChIKey of 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
The InChIKey is UYAKEYSJYNXAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-3-8-5-4-6-10(9(8)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-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea?
1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea has a molecular weight of 254.36 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[3-ethyl-2-(hydroxymethyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 155236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).