3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide

C15H25N3O3S2 — CID 43076143

IUPAC3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNC(=S)NC1CC2CCC1C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H25N3O3S2/c19-14(17-12-4-6-23(20,21)9-12)3-5-16-15(22)18-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H,17,19)(H2,16,18,22)
InChIKeyLIYCGTKTPHIANC-UHFFFAOYSA-N
MW359.52 g/mol
LogP0.33
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 43076143) has the molecular formula C15H25N3O3S2 and a molecular weight of 359.52 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID43076143
Molecular FormulaC15H25N3O3S2
Molecular Weight359.52 g/mol
Exact Mass359.13
IUPAC Name3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESO=C(CCNC(=S)NC1CC2CCC1C2)NC1CCS(=O)(=O)C1
InChIInChI=1S/C15H25N3O3S2/c19-14(17-12-4-6-23(20,21)9-12)3-5-16-15(22)18-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H,17,19)(H2,16,18,22)
InChIKeyLIYCGTKTPHIANC-UHFFFAOYSA-N
XLogP0.33
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[(2-methylcyclohexyl)carbamothioylamino]propanamide
CID 43076138
3-(2-Bicyclo[2.2.1]heptanyl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 71903113
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785443
3-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785444
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785445
3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 98785446

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 43076143) is 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide is O=C(CCNC(=S)NC1CC2CCC1C2)NC1CCS(=O)(=O)C1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is LIYCGTKTPHIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S2/c19-14(17-12-4-6-23(20,21)9-12)3-5-16-15(22)18-13-8-10-1-2-11(13)7-10/h10-13H,1-9H2,(H,17,19)(H2,16,18,22).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 359.52 g/mol, XLogP of 0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanylcarbamothioylamino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 43076143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).