N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine

C16H32N2S — CID 62270772

IUPACN-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1(CN2CCCSCC2)CCCCC1
InChIInChI=1S/C16H32N2S/c1-15(2)17-13-16(7-4-3-5-8-16)14-18-9-6-11-19-12-10-18/h15,17H,3-14H2,1-2H3
InChIKeyTUSYPKWZMQRBHP-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.37
Rot. Bonds5

About N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine

N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine (PubChem CID 62270772) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine
PubChem CID62270772
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC NameN-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine
SMILESCC(C)NCC1(CN2CCCSCC2)CCCCC1
InChIInChI=1S/C16H32N2S/c1-15(2)17-13-16(7-4-3-5-8-16)14-18-9-6-11-19-12-10-18/h15,17H,3-14H2,1-2H3
InChIKeyTUSYPKWZMQRBHP-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine (CID 62270772) is N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine is CC(C)NCC1(CN2CCCSCC2)CCCCC1.
What is the InChIKey of N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine?
The InChIKey is TUSYPKWZMQRBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-15(2)17-13-16(7-4-3-5-8-16)14-18-9-6-11-19-12-10-18/h15,17H,3-14H2,1-2H3.
What are the key properties of N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine?
N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine has a molecular weight of 284.51 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,4-thiazepan-4-ylmethyl)cyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 62270772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).