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

C13H21NOS — CID 20649858

IUPACS-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
SMILESCCCCNC(=O)SCC1CC2C=CC1C2
InChIInChI=1S/C13H21NOS/c1-2-3-6-14-13(15)16-9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,14,15)
InChIKeyPREKMYLFVGSCEE-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.44
Rot. Bonds5

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

S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate (PubChem CID 20649858) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate.

Molecular Properties

Compound NameS-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
PubChem CID20649858
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameS-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
SMILESCCCCNC(=O)SCC1CC2C=CC1C2
InChIInChI=1S/C13H21NOS/c1-2-3-6-14-13(15)16-9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,14,15)
InChIKeyPREKMYLFVGSCEE-UHFFFAOYSA-N
XLogP3.44
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.44
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-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
CID 20649859
S-(2-bicyclo[2.2.1]hept-5-enyl) N-butylcarbamothioate
CID 20649863
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methylsulfanylethanamine
CID 60669484
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981481
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylpropan-1-amine
CID 63983579
N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 72131101
(1R,2R,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98177936
(1R,2S,4S)-N-(3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98177937
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-6-methylsulfanylhexan-1-amine
CID 104464411
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-5-methylsulfanylpentan-1-amine
CID 104923281
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-2-ethyl-2-methylsulfanylbutan-1-amine
CID 105812334
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-3-methylsulfanylbutan-1-amine
CID 115685565

Frequently Asked Questions

What is the IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate?
The IUPAC name of S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate (CID 20649858) is S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate.
What is the SMILES notation for S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate?
The canonical SMILES for S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate is CCCCNC(=O)SCC1CC2C=CC1C2.
What is the InChIKey of S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate?
The InChIKey is PREKMYLFVGSCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-2-3-6-14-13(15)16-9-12-8-10-4-5-11(12)7-10/h4-5,10-12H,2-3,6-9H2,1H3,(H,14,15).
What are the key properties of S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate?
S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate has a molecular weight of 239.38 g/mol, XLogP of 3.44, 5 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-enylmethyl) N-butylcarbamothioate is sourced from PubChem (CID 20649858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).