1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea

C9H18N2OS — CID 103767958

IUPAC1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-7(11-9(13)10-2)8-3-5-12-6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11,13)
InChIKeyUKQGZYKEDRXZLM-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.90
Rot. Bonds2

About 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea

1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea (PubChem CID 103767958) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea
PubChem CID103767958
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C9H18N2OS/c1-7(11-9(13)10-2)8-3-5-12-6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11,13)
InChIKeyUKQGZYKEDRXZLM-UHFFFAOYSA-N
XLogP0.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea (CID 103767958) is 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea is CNC(=S)NC(C)C1CCOCC1.
What is the InChIKey of 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea?
The InChIKey is UKQGZYKEDRXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-7(11-9(13)10-2)8-3-5-12-6-4-8/h7-8H,3-6H2,1-2H3,(H2,10,11,13).
What are the key properties of 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea?
1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea has a molecular weight of 202.32 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(oxan-4-yl)ethyl]thiourea is sourced from PubChem (CID 103767958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).