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

C10H20N2OS — CID 103742101

IUPAC1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C10H20N2OS/c1-3-11-9(14)12-8-10(2)4-6-13-7-5-10/h3-8H2,1-2H3,(H2,11,12,14)
InChIKeyYDZAFEFCDHNMDK-UHFFFAOYSA-N
MW216.35 g/mol
LogP1.29
Rot. Bonds3

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

1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea (PubChem CID 103742101) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea
PubChem CID103742101
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea
SMILESCCNC(=S)NCC1(C)CCOCC1
InChIInChI=1S/C10H20N2OS/c1-3-11-9(14)12-8-10(2)4-6-13-7-5-10/h3-8H2,1-2H3,(H2,11,12,14)
InChIKeyYDZAFEFCDHNMDK-UHFFFAOYSA-N
XLogP1.29
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 51.29
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-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The IUPAC name of 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea (CID 103742101) is 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea is CCNC(=S)NCC1(C)CCOCC1.
What is the InChIKey of 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
The InChIKey is YDZAFEFCDHNMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-3-11-9(14)12-8-10(2)4-6-13-7-5-10/h3-8H2,1-2H3,(H2,11,12,14).
What are the key properties of 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea?
1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea has a molecular weight of 216.35 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methyloxan-4-yl)methyl]thiourea is sourced from PubChem (CID 103742101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).