1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

C13H20N4OS — CID 2824631

IUPAC1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)NN)cc2)CC(C)O1
InChIInChI=1S/C13H20N4OS/c1-9-7-17(8-10(2)18-9)12-5-3-11(4-6-12)15-13(19)16-14/h3-6,9-10H,7-8,14H2,1-2H3,(H2,15,16,19)
InChIKeyKAWDXZHLQDOTAW-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.46
Rot. Bonds2

About 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea

1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (PubChem CID 2824631) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
PubChem CID2824631
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea
SMILESCC1CN(c2ccc(NC(=S)NN)cc2)CC(C)O1
InChIInChI=1S/C13H20N4OS/c1-9-7-17(8-10(2)18-9)12-5-3-11(4-6-12)15-13(19)16-14/h3-6,9-10H,7-8,14H2,1-2H3,(H2,15,16,19)
InChIKeyKAWDXZHLQDOTAW-UHFFFAOYSA-N
XLogP1.46
TPSA62.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The IUPAC name of 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea (CID 2824631) is 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea.
What is the SMILES notation for 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The canonical SMILES for 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is CC1CN(c2ccc(NC(=S)NN)cc2)CC(C)O1.
What is the InChIKey of 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
The InChIKey is KAWDXZHLQDOTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-9-7-17(8-10(2)18-9)12-5-3-11(4-6-12)15-13(19)16-14/h3-6,9-10H,7-8,14H2,1-2H3,(H2,15,16,19).
What are the key properties of 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea?
1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea has a molecular weight of 280.40 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(2,6-dimethylmorpholin-4-yl)phenyl]thiourea is sourced from PubChem (CID 2824631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).