2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate

C13H21NS2 — CID 20649859

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SCC1CC2C=CC1C2
InChIInChI=1S/C13H21NS2/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)
InChIKeyUBUJDASBTUBZLO-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.61
Rot. Bonds5

About 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate

2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate (PubChem CID 20649859) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
PubChem CID20649859
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate
SMILESCCCCNC(=S)SCC1CC2C=CC1C2
InChIInChI=1S/C13H21NS2/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)
InChIKeyUBUJDASBTUBZLO-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.61
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-(2-bicyclo[2.2.1]hept-5-enylmethyl) N-butylcarbamothioate
CID 20649858
2-bicyclo[2.2.1]hept-5-enyl N-butylcarbamodithioate
CID 20649864
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
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528608
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
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopentyl)methyl]methanamine
CID 105814363
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267112
1-(2-bicyclo[2.2.1]hept-5-enyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267492

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate (CID 20649859) is 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate is CCCCNC(=S)SCC1CC2C=CC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate?
The InChIKey is UBUJDASBTUBZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/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 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate?
2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate has a molecular weight of 255.45 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl N-butylcarbamodithioate is sourced from PubChem (CID 20649859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).