1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea

C11H22N2O2S — CID 103742095

IUPAC1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCOCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-11(3-6-15-7-4-11)9-13-10(16)12-5-8-14-2/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyMCFWSGIJRBDCKL-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.91
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea

1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742095) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742095
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCOCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-11(3-6-15-7-4-11)9-13-10(16)12-5-8-14-2/h3-9H2,1-2H3,(H2,12,13,16)
InChIKeyMCFWSGIJRBDCKL-UHFFFAOYSA-N
XLogP0.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclopropyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742096
1-Butyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742097
1-[(4-Methyloxan-4-yl)methyl]-3-(2-methylpropyl)thiourea
CID 103742099
1-Methyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742100
1-Ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea
CID 103742101
1-[(4-Methyloxan-4-yl)methyl]-3-propylthiourea
CID 103742103
1-[(4-Methyloxan-4-yl)methyl]-3-propan-2-ylthiourea
CID 103742104
1-[1-(Oxan-4-yl)ethyl]-3-propan-2-ylthiourea
CID 103767957
1-Methyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767958
1-(3-Methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767959
1-Butyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767960
1-Ethyl-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767961

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742095) is 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea is COCCNC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is MCFWSGIJRBDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-11(3-6-15-7-4-11)9-13-10(16)12-5-8-14-2/h3-9H2,1-2H3,(H2,12,13,16).
What are the key properties of 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 246.38 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).