O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate

C11H19NOS — CID 130018039

IUPACO-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
SMILESCC12CCC(C1)C(C)(C)C2OC(N)=S
InChIInChI=1S/C11H19NOS/c1-10(2)7-4-5-11(3,6-7)8(10)13-9(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14)
InChIKeyKBAHSQWEBJTTHP-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.46
Rot. Bonds1

About O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate

O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate (PubChem CID 130018039) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate.

Molecular Properties

Compound NameO-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
PubChem CID130018039
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameO-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate
SMILESCC12CCC(C1)C(C)(C)C2OC(N)=S
InChIInChI=1S/C11H19NOS/c1-10(2)7-4-5-11(3,6-7)8(10)13-9(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14)
InChIKeyKBAHSQWEBJTTHP-UHFFFAOYSA-N
XLogP2.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloropropanoate
CID 14518144
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 18786802
1-chloroethyl (1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl) carbonate
CID 86119234
1,3,3-trimethyl-2-(3-methylbutan-2-yloxy)bicyclo[2.2.1]heptane
CID 71217404
O-(2,2,6,6-tetramethylcyclohexyl) carbamothioate
CID 130018051
trans-[(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (2R,3R)-2,3-diphenylcyclopropane-1-carboxylate
CID 101216321
(2S)-1,2,3,3-tetramethylbicyclo[2.2.1]heptane
CID 148935877
(1S,2R,4R)-1,3,3-trimethyl-2-prop-2-ynoxybicyclo[2.2.1]heptane
CID 101138228
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,5-dihydroxybenzoate
CID 102122902
methyl 2-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]propanoate
CID 115400720
dihydroxy(oxo)azanium;2-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)guanidine
CID 6333161
[(1R,2R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] (4R)-4-pyrrol-1-ylheptanoate
CID 101152253

Frequently Asked Questions

What is the IUPAC name of O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate?
The IUPAC name of O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate (CID 130018039) is O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate.
What is the SMILES notation for O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate?
The canonical SMILES for O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate is CC12CCC(C1)C(C)(C)C2OC(N)=S.
What is the InChIKey of O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate?
The InChIKey is KBAHSQWEBJTTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-10(2)7-4-5-11(3,6-7)8(10)13-9(12)14/h7-8H,4-6H2,1-3H3,(H2,12,14).
What are the key properties of O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate?
O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate has a molecular weight of 213.35 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)] carbamothioate is sourced from PubChem (CID 130018039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).