3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine

C15H20N2S — CID 54969955

IUPAC3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CN1CCCSCC1
InChIInChI=1S/C15H20N2S/c16-8-3-7-14-5-1-2-6-15(14)13-17-9-4-11-18-12-10-17/h1-2,5-6H,4,8-13,16H2
InChIKeyKCFCROQZGXJYHA-UHFFFAOYSA-N
MW260.41 g/mol
LogP1.94
Rot. Bonds2

About 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine

3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 54969955) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID54969955
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1ccccc1CN1CCCSCC1
InChIInChI=1S/C15H20N2S/c16-8-3-7-14-5-1-2-6-15(14)13-17-9-4-11-18-12-10-17/h1-2,5-6H,4,8-13,16H2
InChIKeyKCFCROQZGXJYHA-UHFFFAOYSA-N
XLogP1.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-1,4-diazepan-5-one
CID 63003452
3-[2-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenyl]prop-2-yn-1-amine
CID 106588436
3-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)phenyl]prop-2-yn-1-amine
CID 79916751
4-(naphthalen-1-ylmethyl)thiomorpholine
CID 791354
5-fluoro-2-(1,4-thiazepan-4-ylmethyl)aniline
CID 64767814
3-[2-[(4,4-dimethylazepan-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 65282507
2-(thiomorpholin-4-ylmethyl)benzaldehyde
CID 91657440
[4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-6-methylmorpholin-2-yl]methanol
CID 102935396
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]morpholine-3-carboxamide
CID 83095375
cyclobutyl-[2-(thiomorpholin-4-ylmethyl)phenyl]methanone
CID 24725453
4-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075598

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine (CID 54969955) is 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1ccccc1CN1CCCSCC1.
What is the InChIKey of 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is KCFCROQZGXJYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2S/c16-8-3-7-14-5-1-2-6-15(14)13-17-9-4-11-18-12-10-17/h1-2,5-6H,4,8-13,16H2.
What are the key properties of 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine?
3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 260.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-thiazepan-4-ylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54969955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).