N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine

C12H26N2S — CID 62412235

IUPACN-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCCCNCCC(C)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-3-6-13-7-5-12(2)14-8-4-10-15-11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyQVXJDTBNGJTKRA-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.20
Rot. Bonds6

About N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine

N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine (PubChem CID 62412235) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
PubChem CID62412235
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC NameN-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCCCNCCC(C)N1CCCSCC1
InChIInChI=1S/C12H26N2S/c1-3-6-13-7-5-12(2)14-8-4-10-15-11-9-14/h12-13H,3-11H2,1-2H3
InChIKeyQVXJDTBNGJTKRA-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-piperidin-1-yl-N-propylbutan-1-amine
CID 62425080
4-pentan-2-ylthiomorpholine
CID 127402640
N-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 62411870
4-(1,4-thiazepan-4-yl)pentanehydrazide
CID 63578775
3-(1,1-dioxo-1,4-thiazepan-4-yl)-N-propylbutan-1-amine
CID 114083772
N-ethyl-4-thiomorpholin-4-ylpentan-1-amine
CID 62417328
2-methyl-N-[2-(1,4-thiazepan-4-yl)propyl]propan-1-amine
CID 62412047
4-(4,4-dimethylazepan-1-yl)-N-propylpentan-1-amine
CID 65286715
N-(2-methylpropyl)-4-thiomorpholin-4-ylpentan-1-amine
CID 62417518
N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 62425155
4-(4-methylazepan-1-yl)-N-propylpentan-1-amine
CID 55248637
N-propyl-5-(1,4-thiazepan-4-yl)pentan-1-amine
CID 62412587

Frequently Asked Questions

What is the IUPAC name of N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine?
The IUPAC name of N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine (CID 62412235) is N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine.
What is the SMILES notation for N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine?
The canonical SMILES for N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine is CCCNCCC(C)N1CCCSCC1.
What is the InChIKey of N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine?
The InChIKey is QVXJDTBNGJTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-3-6-13-7-5-12(2)14-8-4-10-15-11-9-14/h12-13H,3-11H2,1-2H3.
What are the key properties of N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine?
N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine has a molecular weight of 230.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-(1,4-thiazepan-4-yl)butan-1-amine is sourced from PubChem (CID 62412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).