N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine

C15H27NS — CID 43223182

IUPACN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCSCC1)C2
InChIInChI=1S/C15H27NS/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-17-9-6-12/h11-13,16H,4-10H2,1-3H3
InChIKeyIMUMRLMFAAAVAW-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.69
Rot. Bonds2

About N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine

N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine (PubChem CID 43223182) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine.

Molecular Properties

Compound NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
PubChem CID43223182
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC NameN-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine
SMILESCC1(C)C2CCC1(C)C(NC1CCSCC1)C2
InChIInChI=1S/C15H27NS/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-17-9-6-12/h11-13,16H,4-10H2,1-3H3
InChIKeyIMUMRLMFAAAVAW-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The IUPAC name of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine (CID 43223182) is N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine.
What is the SMILES notation for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The canonical SMILES for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine is CC1(C)C2CCC1(C)C(NC1CCSCC1)C2.
What is the InChIKey of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
The InChIKey is IMUMRLMFAAAVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-14(2)11-4-7-15(14,3)13(10-11)16-12-5-8-17-9-6-12/h11-13,16H,4-10H2,1-3H3.
What are the key properties of N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine?
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine has a molecular weight of 253.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thian-4-amine is sourced from PubChem (CID 43223182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).