S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate

C12H19NOS — CID 20649863

IUPACS-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate
SMILESCCCCNC(=O)SC1CC2C=CC1C2
InChIInChI=1S/C12H19NOS/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H,13,14)
InChIKeyHKVWBRFEKCCVSJ-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.19
Rot. Bonds4

About S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate

S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate (PubChem CID 20649863) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate.

Molecular Properties

Compound NameS-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate
PubChem CID20649863
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC NameS-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate
SMILESCCCCNC(=O)SC1CC2C=CC1C2
InChIInChI=1S/C12H19NOS/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H,13,14)
InChIKeyHKVWBRFEKCCVSJ-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-(2-bicyclo[2.2.1]hept-5-enyl)-N-butylacetamide
CID 20649897
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]hexan-1-one
CID 102272291
(1R,2S,3S,4S)-2-N,3-N-dibutylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxamide
CID 92527499
2-bicyclo[2.2.1]hept-5-enyl 2-(butylamino)ethyl carbonate
CID 69302546
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
1-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-3-[6-[[(2S)-2-bicyclo[2.2.1]hept-5-enyl]methylcarbamoylamino]hexyl]urea
CID 11835105
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
N-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)undecanamide
CID 4146094
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325

Frequently Asked Questions

What is the IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate?
The IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate (CID 20649863) is S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate.
What is the SMILES notation for S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate?
The canonical SMILES for S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate is CCCCNC(=O)SC1CC2C=CC1C2.
What is the InChIKey of S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate?
The InChIKey is HKVWBRFEKCCVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-3-6-13-12(14)15-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3,(H,13,14).
What are the key properties of S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate?
S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate has a molecular weight of 225.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate is sourced from PubChem (CID 20649863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).