N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine

C15H29NS — CID 81387257

IUPACN-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine
SMILESC[C@H](NC1CSCCC1(C)C)C1CCCCC1
InChIInChI=1S/C15H29NS/c1-12(13-7-5-4-6-8-13)16-14-11-17-10-9-15(14,2)3/h12-14,16H,4-11H2,1-3H3/t12-,14?/m0/s1
InChIKeyQPARJBGONVXWAT-NBFOIZRFSA-N
MW255.47 g/mol
LogP4.08
Rot. Bonds3

About N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine

N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine (PubChem CID 81387257) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine
PubChem CID81387257
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC NameN-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine
SMILESC[C@H](NC1CSCCC1(C)C)C1CCCCC1
InChIInChI=1S/C15H29NS/c1-12(13-7-5-4-6-8-13)16-14-11-17-10-9-15(14,2)3/h12-14,16H,4-11H2,1-3H3/t12-,14?/m0/s1
InChIKeyQPARJBGONVXWAT-NBFOIZRFSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine (CID 81387257) is N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine is C[C@H](NC1CSCCC1(C)C)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine?
The InChIKey is QPARJBGONVXWAT-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H29NS/c1-12(13-7-5-4-6-8-13)16-14-11-17-10-9-15(14,2)3/h12-14,16H,4-11H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine?
N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine has a molecular weight of 255.47 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-4,4-dimethylthian-3-amine is sourced from PubChem (CID 81387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).