3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea

C10H19N3O2S — CID 13084951

IUPAC3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea
SMILESCOCCN(N=O)C(=S)NC1CCCCC1
InChIInChI=1S/C10H19N3O2S/c1-15-8-7-13(12-14)10(16)11-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,16)
InChIKeyBBJXTGMPODYFAT-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.82
Rot. Bonds5

About 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea

3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea (PubChem CID 13084951) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea
PubChem CID13084951
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Name3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea
SMILESCOCCN(N=O)C(=S)NC1CCCCC1
InChIInChI=1S/C10H19N3O2S/c1-15-8-7-13(12-14)10(16)11-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,16)
InChIKeyBBJXTGMPODYFAT-UHFFFAOYSA-N
XLogP1.82
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea?
The IUPAC name of 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea (CID 13084951) is 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea.
What is the SMILES notation for 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea?
The canonical SMILES for 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea is COCCN(N=O)C(=S)NC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea?
The InChIKey is BBJXTGMPODYFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-15-8-7-13(12-14)10(16)11-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,16).
What are the key properties of 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea?
3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea has a molecular weight of 245.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methoxyethyl)-1-nitrosothiourea is sourced from PubChem (CID 13084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).