1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea

C13H23N3O2S2 — CID 71893784

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea
SMILESCC1(NNC(=S)NC2CC3CCC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S2/c1-13(4-5-20(17,18)8-13)16-15-12(19)14-11-7-9-2-3-10(11)6-9/h9-11,16H,2-8H2,1H3,(H2,14,15,19)
InChIKeyXZGXRWHUVHBQCE-UHFFFAOYSA-N
MW317.48 g/mol
LogP0.72
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea (PubChem CID 71893784) has the molecular formula C13H23N3O2S2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea
PubChem CID71893784
Molecular FormulaC13H23N3O2S2
Molecular Weight317.48 g/mol
Exact Mass317.12
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea
SMILESCC1(NNC(=S)NC2CC3CCC2C3)CCS(=O)(=O)C1
InChIInChI=1S/C13H23N3O2S2/c1-13(4-5-20(17,18)8-13)16-15-12(19)14-11-7-9-2-3-10(11)6-9/h9-11,16H,2-8H2,1H3,(H2,14,15,19)
InChIKeyXZGXRWHUVHBQCE-UHFFFAOYSA-N
XLogP0.72
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea (CID 71893784) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea is CC1(NNC(=S)NC2CC3CCC2C3)CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea?
The InChIKey is XZGXRWHUVHBQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S2/c1-13(4-5-20(17,18)8-13)16-15-12(19)14-11-7-9-2-3-10(11)6-9/h9-11,16H,2-8H2,1H3,(H2,14,15,19).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea has a molecular weight of 317.48 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-methyl-1,1-dioxothiolan-3-yl)amino]thiourea is sourced from PubChem (CID 71893784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).