1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea

C13H22N2OS — CID 114095795

IUPAC1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
SMILESCOCC(C)NC(=S)NC1C2C3CCC(C3)C12
InChIInChI=1S/C13H22N2OS/c1-7(6-16-2)14-13(17)15-12-10-8-3-4-9(5-8)11(10)12/h7-12H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyHVFJVMIJPRQCEN-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.53
Rot. Bonds4

About 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea

1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea (PubChem CID 114095795) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
PubChem CID114095795
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea
SMILESCOCC(C)NC(=S)NC1C2C3CCC(C3)C12
InChIInChI=1S/C13H22N2OS/c1-7(6-16-2)14-13(17)15-12-10-8-3-4-9(5-8)11(10)12/h7-12H,3-6H2,1-2H3,(H2,14,15,17)
InChIKeyHVFJVMIJPRQCEN-UHFFFAOYSA-N
XLogP1.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.53
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-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea (CID 114095795) is 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea is COCC(C)NC(=S)NC1C2C3CCC(C3)C12.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea?
The InChIKey is HVFJVMIJPRQCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-7(6-16-2)14-13(17)15-12-10-8-3-4-9(5-8)11(10)12/h7-12H,3-6H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea?
1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea has a molecular weight of 254.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-(3-tricyclo[3.2.1.02,4]octanyl)thiourea is sourced from PubChem (CID 114095795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).