N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine

C11H22N2S — CID 62567842

IUPACN-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESC=CCNCC(C)N1CCCSCC1
InChIInChI=1S/C11H22N2S/c1-3-5-12-10-11(2)13-6-4-8-14-9-7-13/h3,11-12H,1,4-10H2,2H3
InChIKeyVQHGQLFIRBOSSU-UHFFFAOYSA-N
MW214.38 g/mol
LogP1.59
Rot. Bonds5

About N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine

N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine (PubChem CID 62567842) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine
PubChem CID62567842
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC NameN-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine
SMILESC=CCNCC(C)N1CCCSCC1
InChIInChI=1S/C11H22N2S/c1-3-5-12-10-11(2)13-6-4-8-14-9-7-13/h3,11-12H,1,4-10H2,2H3
InChIKeyVQHGQLFIRBOSSU-UHFFFAOYSA-N
XLogP1.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The IUPAC name of N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine (CID 62567842) is N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine.
What is the SMILES notation for N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The canonical SMILES for N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine is C=CCNCC(C)N1CCCSCC1.
What is the InChIKey of N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
The InChIKey is VQHGQLFIRBOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-5-12-10-11(2)13-6-4-8-14-9-7-13/h3,11-12H,1,4-10H2,2H3.
What are the key properties of N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine?
N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine has a molecular weight of 214.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enyl-2-(1,4-thiazepan-4-yl)propan-1-amine is sourced from PubChem (CID 62567842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).